REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jlu_1_B DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 168 G C 0.000 175.003 174.900 0.172 0.000 0.946 168 G CA 0.000 45.164 45.100 0.107 0.000 0.502 169 S N -1.329 114.448 115.700 0.128 0.000 2.638 169 S HA 0.911 5.380 4.470 -0.002 0.000 0.274 169 S C 0.034 174.690 174.600 0.093 0.000 1.157 169 S CA 0.137 58.420 58.200 0.140 0.000 0.826 169 S CB 1.401 64.647 63.200 0.077 0.000 1.139 169 S HN 2.333 nan 8.310 nan 0.000 0.474 170 A N 1.503 124.377 122.820 0.089 0.000 2.272 170 A HA 0.605 4.924 4.320 -0.002 0.000 0.275 170 A C 1.461 179.070 177.584 0.042 0.000 1.096 170 A CA -0.851 51.223 52.037 0.061 0.000 0.822 170 A CB -0.175 18.862 19.000 0.061 0.000 1.088 170 A HN 0.916 nan 8.150 nan 0.000 0.495 171 M N 0.671 120.292 119.600 0.035 0.000 2.088 171 M HA -0.177 4.302 4.480 -0.002 0.000 0.256 171 M C 1.809 178.120 176.300 0.019 0.000 1.071 171 M CA 2.492 57.809 55.300 0.027 0.000 1.097 171 M CB -1.413 31.204 32.600 0.028 0.000 1.315 171 M HN 0.887 nan 8.290 nan 0.000 0.406 172 G N -0.156 108.655 108.800 0.017 0.000 3.088 172 G HA2 0.080 4.039 3.960 -0.002 0.000 0.217 172 G HA3 0.080 4.039 3.960 -0.002 0.000 0.217 172 G C 0.293 175.192 174.900 -0.001 0.000 1.159 172 G CA -0.184 44.922 45.100 0.009 0.000 0.760 172 G HN 0.583 nan 8.290 nan 0.000 0.550 173 E N 0.840 121.038 120.200 -0.003 0.000 2.212 173 E HA 0.547 4.896 4.350 -0.002 0.000 0.270 173 E C -2.966 173.597 176.600 -0.061 0.000 0.956 173 E CA -2.471 53.911 56.400 -0.031 0.000 0.825 173 E CB 2.346 32.036 29.700 -0.017 0.000 1.167 173 E HN -0.127 nan 8.360 nan 0.000 0.400 174 P HA 0.062 nan 4.420 nan 0.000 0.274 174 P C -0.736 176.455 177.300 -0.181 0.000 1.231 174 P CA -0.267 62.759 63.100 -0.123 0.000 0.790 174 P CB 0.513 32.134 31.700 -0.130 0.000 0.951 175 D N 0.867 121.216 120.400 -0.085 0.000 2.424 175 D HA -0.022 4.617 4.640 -0.002 0.000 0.244 175 D C 0.543 176.815 176.300 -0.046 0.000 1.134 175 D CA 0.278 54.269 54.000 -0.014 0.000 0.881 175 D CB 0.430 41.252 40.800 0.037 0.000 1.191 175 D HN 0.350 nan 8.370 nan 0.000 0.445 176 Y N 1.234 121.548 120.300 0.024 0.000 2.439 176 Y HA -0.064 4.485 4.550 -0.002 0.000 0.292 176 Y C 1.125 177.042 175.900 0.029 0.000 1.130 176 Y CA 0.374 58.489 58.100 0.023 0.000 1.254 176 Y CB 0.238 38.709 38.460 0.018 0.000 1.000 176 Y HN 0.357 nan 8.280 nan 0.000 0.554 177 E N 0.598 120.906 120.200 0.179 0.000 2.156 177 E HA 0.461 4.810 4.350 -0.002 0.000 0.279 177 E C -1.462 175.198 176.600 0.101 0.000 0.965 177 E CA -0.415 56.058 56.400 0.121 0.000 0.789 177 E CB 0.967 30.727 29.700 0.099 0.000 1.098 177 E HN -0.137 nan 8.360 nan 0.000 0.397 178 V N 4.191 124.175 119.914 0.116 0.000 2.540 178 V HA 0.252 4.371 4.120 -0.002 0.000 0.302 178 V C -0.492 175.696 176.094 0.157 0.000 1.035 178 V CA -1.132 61.252 62.300 0.140 0.000 0.873 178 V CB 1.936 33.893 31.823 0.224 0.000 0.992 178 V HN 0.726 nan 8.190 nan 0.000 0.428 179 D N 3.187 123.648 120.400 0.101 0.000 2.487 179 D HA 0.010 4.649 4.640 -0.002 0.000 0.243 179 D C 1.405 177.804 176.300 0.164 0.000 1.154 179 D CA 0.278 54.328 54.000 0.084 0.000 0.876 179 D CB 1.132 41.940 40.800 0.014 0.000 1.161 179 D HN 0.850 nan 8.370 nan 0.000 0.478 180 E N 1.668 121.978 120.200 0.184 0.000 2.268 180 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 180 E C 1.006 177.744 176.600 0.230 0.000 0.995 180 E CA 0.520 57.087 56.400 0.279 0.000 0.836 180 E CB 0.086 29.875 29.700 0.149 0.000 0.763 180 E HN 0.267 nan 8.360 nan 0.000 0.491 181 D N 2.015 122.468 120.400 0.087 0.000 2.133 181 D HA -0.223 4.416 4.640 -0.002 0.000 0.192 181 D C 2.094 178.363 176.300 -0.051 0.000 1.001 181 D CA 1.949 55.959 54.000 0.018 0.000 0.844 181 D CB -0.233 40.560 40.800 -0.012 0.000 0.944 181 D HN 0.562 nan 8.370 nan 0.000 0.447 182 I N -2.862 117.597 120.570 -0.186 0.000 2.756 182 I HA -0.127 4.042 4.170 -0.002 0.000 0.262 182 I C 1.094 176.938 176.117 -0.454 0.000 1.225 182 I CA 0.863 61.937 61.300 -0.377 0.000 1.472 182 I CB -0.626 37.053 38.000 -0.535 0.000 1.094 182 I HN -0.166 nan 8.210 nan 0.000 0.454 183 F N 1.621 121.555 119.950 -0.026 0.000 2.765 183 F HA 0.318 4.844 4.527 -0.002 0.000 0.302 183 F C 1.194 176.981 175.800 -0.023 0.000 1.111 183 F CA -0.357 57.629 58.000 -0.023 0.000 1.359 183 F CB -0.228 38.764 39.000 -0.015 0.000 1.097 183 F HN -0.166 nan 8.300 nan 0.000 0.577 184 R N 1.796 122.354 120.500 0.097 0.000 2.401 184 R HA 0.118 4.457 4.340 -0.002 0.000 0.299 184 R C 0.304 176.616 176.300 0.019 0.000 1.064 184 R CA -0.167 55.967 56.100 0.055 0.000 1.000 184 R CB 0.392 30.709 30.300 0.028 0.000 0.973 184 R HN 0.085 nan 8.270 nan 0.000 0.438 185 K N 2.852 123.267 120.400 0.025 0.000 2.485 185 K HA -0.136 4.183 4.320 -0.002 0.000 0.277 185 K C 0.545 177.138 176.600 -0.012 0.000 0.990 185 K CA 0.633 56.923 56.287 0.005 0.000 0.994 185 K CB 0.321 32.828 32.500 0.011 0.000 0.906 185 K HN 0.500 nan 8.250 nan 0.000 0.488 186 K N 0.149 120.532 120.400 -0.028 0.000 3.573 186 K HA -0.178 4.141 4.320 -0.002 0.000 0.280 186 K C -0.517 176.053 176.600 -0.051 0.000 1.257 186 K CA 0.903 57.169 56.287 -0.036 0.000 0.990 186 K CB -0.577 31.910 32.500 -0.022 0.000 1.297 186 K HN 0.496 nan 8.250 nan 0.000 0.488 187 R N 1.644 122.106 120.500 -0.062 0.000 2.229 187 R HA 0.416 4.755 4.340 -0.002 0.000 0.328 187 R C -1.132 175.081 176.300 -0.144 0.000 1.009 187 R CA -0.479 55.569 56.100 -0.087 0.000 0.864 187 R CB 0.838 31.090 30.300 -0.079 0.000 1.085 187 R HN 0.219 nan 8.270 nan 0.000 0.453 188 L N 4.659 125.780 121.223 -0.169 0.000 2.280 188 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 188 L C -0.911 175.821 176.870 -0.230 0.000 1.023 188 L CA -0.320 54.349 54.840 -0.285 0.000 0.819 188 L CB 1.812 43.669 42.059 -0.337 0.000 1.212 188 L HN 0.705 nan 8.230 nan 0.000 0.420 189 T N 5.875 120.281 114.554 -0.246 0.000 2.749 189 T HA 0.468 4.816 4.350 -0.002 0.000 0.287 189 T C 0.020 174.644 174.700 -0.126 0.000 0.970 189 T CA -0.181 61.823 62.100 -0.159 0.000 0.980 189 T CB 1.049 69.823 68.868 -0.157 0.000 0.924 189 T HN 0.345 nan 8.240 nan 0.000 0.456 190 I N 3.986 124.531 120.570 -0.042 0.000 2.307 190 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 190 I C 0.297 176.437 176.117 0.037 0.000 1.021 190 I CA -0.155 61.172 61.300 0.045 0.000 1.224 190 I CB 0.679 38.747 38.000 0.112 0.000 1.376 190 I HN 0.444 nan 8.210 nan 0.000 0.470 191 M N 5.525 125.150 119.600 0.043 0.000 2.111 191 M HA 0.223 4.702 4.480 -0.002 0.000 0.351 191 M C -0.655 175.671 176.300 0.043 0.000 1.214 191 M CA -0.416 54.900 55.300 0.026 0.000 1.120 191 M CB 0.507 33.110 32.600 0.005 0.000 1.443 191 M HN 0.381 nan 8.290 nan 0.000 0.429 192 D N 4.777 125.201 120.400 0.040 0.000 2.396 192 D HA 0.536 5.175 4.640 -0.002 0.000 0.225 192 D C -1.384 174.934 176.300 0.030 0.000 1.121 192 D CA -0.073 53.951 54.000 0.040 0.000 0.853 192 D CB 0.593 41.419 40.800 0.043 0.000 1.043 192 D HN 0.409 nan 8.370 nan 0.000 0.500 193 L N 3.152 124.385 121.223 0.018 0.000 2.301 193 L HA 0.434 4.773 4.340 -0.002 0.000 0.264 193 L C 0.444 177.321 176.870 0.012 0.000 1.016 193 L CA -1.212 53.630 54.840 0.002 0.000 0.821 193 L CB 1.814 43.842 42.059 -0.051 0.000 1.346 193 L HN 0.475 nan 8.230 nan 0.000 0.429 194 H N -0.720 118.347 119.070 -0.006 0.000 2.547 194 H HA 0.384 4.939 4.556 -0.002 0.000 0.362 194 H C -2.646 172.674 175.328 -0.014 0.000 1.181 194 H CA -2.386 53.653 56.048 -0.015 0.000 1.376 194 H CB 0.613 30.368 29.762 -0.011 0.000 1.488 194 H HN 0.238 nan 8.280 nan 0.000 0.583 195 P HA 0.031 nan 4.420 nan 0.000 0.262 195 P C 0.853 178.113 177.300 -0.066 0.000 1.182 195 P CA 1.830 64.918 63.100 -0.020 0.000 0.761 195 P CB 0.212 31.925 31.700 0.023 0.000 0.795 196 G N 2.811 111.551 108.800 -0.100 0.000 2.143 196 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 196 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 196 G C 0.779 175.574 174.900 -0.175 0.000 0.991 196 G CA 0.106 45.155 45.100 -0.085 0.000 0.689 196 G HN 0.747 nan 8.290 nan 0.000 0.522 197 A N -0.029 122.582 122.820 -0.349 0.000 2.291 197 A HA 0.601 4.919 4.320 -0.002 0.000 0.220 197 A C 2.251 179.750 177.584 -0.142 0.000 1.262 197 A CA 1.452 53.283 52.037 -0.344 0.000 0.867 197 A CB -0.612 18.062 19.000 -0.544 0.000 0.888 197 A HN 2.434 nan 8.150 nan 0.000 0.487 198 G N -0.249 108.494 108.800 -0.095 0.000 2.137 198 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.237 198 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.237 198 G C 0.927 175.799 174.900 -0.046 0.000 1.002 198 G CA 0.600 45.669 45.100 -0.052 0.000 0.702 198 G HN 0.462 nan 8.290 nan 0.000 0.515 199 K N -0.509 119.857 120.400 -0.057 0.000 2.059 199 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 199 K C 2.858 179.443 176.600 -0.025 0.000 1.050 199 K CA 2.402 58.666 56.287 -0.040 0.000 0.927 199 K CB -0.197 32.280 32.500 -0.038 0.000 0.714 199 K HN 0.696 nan 8.250 nan 0.000 0.447 200 T N -1.731 112.810 114.554 -0.022 0.000 3.033 200 T HA 0.053 4.402 4.350 -0.002 0.000 0.248 200 T C 1.830 176.525 174.700 -0.008 0.000 1.040 200 T CA 0.289 62.382 62.100 -0.012 0.000 1.133 200 T CB 0.214 69.076 68.868 -0.009 0.000 0.895 200 T HN -0.040 nan 8.240 nan 0.000 0.465 201 K N 0.673 121.067 120.400 -0.011 0.000 2.155 201 K HA 0.078 4.397 4.320 -0.002 0.000 0.203 201 K C 2.300 178.891 176.600 -0.015 0.000 1.052 201 K CA 0.800 57.081 56.287 -0.009 0.000 0.948 201 K CB 0.082 32.578 32.500 -0.008 0.000 0.728 201 K HN 0.378 nan 8.250 nan 0.000 0.448 202 R N -1.125 119.363 120.500 -0.020 0.000 2.306 202 R HA 0.246 4.585 4.340 -0.002 0.000 0.183 202 R C 2.418 178.703 176.300 -0.024 0.000 0.937 202 R CA 0.069 56.154 56.100 -0.026 0.000 1.118 202 R CB -0.071 30.216 30.300 -0.022 0.000 1.224 202 R HN 0.012 nan 8.270 nan 0.000 0.597 203 I N 1.402 121.959 120.570 -0.021 0.000 2.163 203 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 203 I C 2.373 178.482 176.117 -0.012 0.000 1.081 203 I CA 0.936 62.225 61.300 -0.017 0.000 1.353 203 I CB -0.208 37.779 38.000 -0.021 0.000 1.054 203 I HN 0.081 nan 8.210 nan 0.000 0.407 204 L N 2.073 123.289 121.223 -0.012 0.000 1.989 204 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 204 L C -0.560 176.310 176.870 0.001 0.000 1.071 204 L CA 2.485 57.322 54.840 -0.007 0.000 0.749 204 L CB -1.748 40.308 42.059 -0.006 0.000 0.890 204 L HN 0.076 nan 8.230 nan 0.000 0.431 205 P HA -0.082 nan 4.420 nan 0.000 0.218 205 P C 1.810 179.106 177.300 -0.007 0.000 1.149 205 P CA 1.551 64.648 63.100 -0.005 0.000 0.817 205 P CB -0.030 31.660 31.700 -0.016 0.000 0.785 206 S N -0.420 115.274 115.700 -0.010 0.000 2.356 206 S HA -0.117 4.351 4.470 -0.002 0.000 0.223 206 S C 1.891 176.529 174.600 0.062 0.000 1.032 206 S CA 1.052 59.253 58.200 0.002 0.000 1.005 206 S CB -0.970 62.229 63.200 -0.001 0.000 0.867 206 S HN 0.054 nan 8.310 nan 0.000 0.449 207 I N 1.465 122.078 120.570 0.072 0.000 2.163 207 I HA -0.127 4.042 4.170 -0.002 0.000 0.243 207 I C 2.299 178.517 176.117 0.168 0.000 1.085 207 I CA 1.254 62.641 61.300 0.144 0.000 1.347 207 I CB -1.472 36.556 38.000 0.046 0.000 1.044 207 I HN 0.173 nan 8.210 nan 0.000 0.408 208 V N 1.066 121.026 119.914 0.077 0.000 2.343 208 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 208 V C 2.694 178.808 176.094 0.033 0.000 1.051 208 V CA 1.627 63.956 62.300 0.049 0.000 1.036 208 V CB -0.779 31.051 31.823 0.011 0.000 0.654 208 V HN 0.369 nan 8.190 nan 0.000 0.451 209 R N -0.053 120.461 120.500 0.023 0.000 2.091 209 R HA -0.220 4.119 4.340 -0.002 0.000 0.238 209 R C 2.389 178.681 176.300 -0.015 0.000 1.136 209 R CA 1.819 57.920 56.100 0.001 0.000 0.959 209 R CB -0.291 30.004 30.300 -0.009 0.000 0.856 209 R HN 0.483 nan 8.270 nan 0.000 0.437 210 E N 0.761 120.963 120.200 0.003 0.000 2.107 210 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 210 E C 1.770 178.203 176.600 -0.278 0.000 0.982 210 E CA 1.336 57.675 56.400 -0.103 0.000 0.809 210 E CB -0.109 29.587 29.700 -0.007 0.000 0.756 210 E HN 0.307 nan 8.360 nan 0.000 0.459 211 A N 0.588 123.337 122.820 -0.117 0.000 1.908 211 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 211 A C 2.288 179.816 177.584 -0.094 0.000 1.181 211 A CA 1.564 53.545 52.037 -0.093 0.000 0.627 211 A CB -0.823 18.242 19.000 0.108 0.000 0.818 211 A HN 0.347 nan 8.150 nan 0.000 0.445 212 L N -0.729 120.460 121.223 -0.055 0.000 2.017 212 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 212 L C 2.552 179.384 176.870 -0.064 0.000 1.073 212 L CA 1.863 56.676 54.840 -0.044 0.000 0.745 212 L CB -0.402 41.643 42.059 -0.024 0.000 0.894 212 L HN 0.344 nan 8.230 nan 0.000 0.432 213 K N -0.195 120.153 120.400 -0.087 0.000 2.209 213 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 213 K C 1.971 178.501 176.600 -0.116 0.000 1.048 213 K CA 1.045 57.279 56.287 -0.089 0.000 0.940 213 K CB -0.084 32.364 32.500 -0.087 0.000 0.729 213 K HN 0.265 nan 8.250 nan 0.000 0.451 214 R N 0.465 120.859 120.500 -0.176 0.000 2.317 214 R HA 0.157 4.496 4.340 -0.002 0.000 0.208 214 R C -0.261 175.975 176.300 -0.107 0.000 0.914 214 R CA -0.079 55.911 56.100 -0.182 0.000 1.060 214 R CB 0.314 30.415 30.300 -0.332 0.000 1.015 214 R HN 0.071 nan 8.270 nan 0.000 0.498 215 R N 0.531 120.984 120.500 -0.077 0.000 3.516 215 R HA -0.187 4.152 4.340 -0.002 0.000 0.271 215 R C -0.786 175.500 176.300 -0.023 0.000 1.098 215 R CA 0.677 56.753 56.100 -0.040 0.000 0.732 215 R CB -2.566 27.715 30.300 -0.032 0.000 1.152 215 R HN 0.273 nan 8.270 nan 0.000 0.455 216 L N 0.807 122.018 121.223 -0.020 0.000 2.326 216 L HA 0.306 4.645 4.340 -0.002 0.000 0.278 216 L C 1.129 178.029 176.870 0.049 0.000 1.092 216 L CA -0.755 54.098 54.840 0.022 0.000 0.810 216 L CB 0.781 42.870 42.059 0.049 0.000 1.153 216 L HN -0.082 nan 8.230 nan 0.000 0.439 217 R N 1.929 122.469 120.500 0.066 0.000 2.345 217 R HA 0.185 4.524 4.340 -0.002 0.000 0.331 217 R C -0.851 175.587 176.300 0.230 0.000 1.067 217 R CA 0.211 56.374 56.100 0.105 0.000 0.962 217 R CB 0.035 30.355 30.300 0.032 0.000 0.987 217 R HN 0.541 nan 8.270 nan 0.000 0.451 218 T N 5.291 119.967 114.554 0.204 0.000 2.823 218 T HA 0.463 4.812 4.350 -0.002 0.000 0.279 218 T C -1.172 173.493 174.700 -0.058 0.000 0.998 218 T CA -0.615 61.544 62.100 0.098 0.000 0.994 218 T CB 1.276 70.165 68.868 0.036 0.000 0.960 218 T HN 0.392 nan 8.240 nan 0.000 0.448 219 L N 4.093 125.096 121.223 -0.366 0.000 2.362 219 L HA 0.709 5.048 4.340 -0.002 0.000 0.275 219 L C -1.441 175.173 176.870 -0.426 0.000 0.998 219 L CA -0.575 53.843 54.840 -0.703 0.000 0.820 219 L CB 0.967 42.112 42.059 -1.524 0.000 1.270 219 L HN 0.629 nan 8.230 nan 0.000 0.415 220 I N 5.921 126.290 120.570 -0.335 0.000 2.404 220 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 220 I C -0.903 175.093 176.117 -0.202 0.000 0.992 220 I CA -0.510 60.659 61.300 -0.218 0.000 1.149 220 I CB 1.615 39.528 38.000 -0.145 0.000 1.315 220 I HN 0.445 nan 8.210 nan 0.000 0.446 221 L N 6.130 127.268 121.223 -0.143 0.000 2.349 221 L HA 0.746 5.085 4.340 -0.002 0.000 0.278 221 L C -0.130 176.818 176.870 0.129 0.000 0.996 221 L CA -0.568 54.250 54.840 -0.038 0.000 0.825 221 L CB 1.779 43.747 42.059 -0.151 0.000 1.243 221 L HN 0.661 nan 8.230 nan 0.000 0.412 222 A N 4.942 127.817 122.820 0.092 0.000 2.317 222 A HA 0.734 5.053 4.320 -0.002 0.000 0.327 222 A C -1.912 175.447 177.584 -0.374 0.000 1.178 222 A CA -1.520 50.471 52.037 -0.076 0.000 0.817 222 A CB 0.977 19.916 19.000 -0.102 0.000 1.189 222 A HN 0.541 nan 8.150 nan 0.000 0.489 223 P HA -0.027 nan 4.420 nan 0.000 0.219 223 P C 0.620 177.551 177.300 -0.616 0.000 1.150 223 P CA 1.740 64.167 63.100 -1.121 0.000 0.814 223 P CB 0.049 30.955 31.700 -1.324 0.000 0.787 224 T N -4.928 109.332 114.554 -0.490 0.000 2.812 224 T HA 0.444 4.793 4.350 -0.002 0.000 0.294 224 T C 0.902 175.368 174.700 -0.390 0.000 1.159 224 T CA -0.885 60.976 62.100 -0.399 0.000 1.008 224 T CB 1.942 70.573 68.868 -0.396 0.000 1.289 224 T HN -0.228 nan 8.240 nan 0.000 0.514 225 R N -0.135 120.046 120.500 -0.531 0.000 2.189 225 R HA 0.077 4.416 4.340 -0.002 0.000 0.218 225 R C 2.162 178.105 176.300 -0.594 0.000 1.074 225 R CA 0.711 56.399 56.100 -0.687 0.000 0.991 225 R CB -0.607 28.943 30.300 -1.250 0.000 0.883 225 R HN 0.501 nan 8.270 nan 0.000 0.457 226 V N 0.366 119.961 119.914 -0.531 0.000 2.255 226 V HA -0.247 3.871 4.120 -0.002 0.000 0.247 226 V C 2.265 178.228 176.094 -0.220 0.000 1.051 226 V CA 1.776 63.851 62.300 -0.375 0.000 1.018 226 V CB -0.320 31.322 31.823 -0.302 0.000 0.641 226 V HN 0.114 nan 8.190 nan 0.000 0.445 227 V N 0.273 120.060 119.914 -0.211 0.000 2.343 227 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 227 V C 2.695 178.735 176.094 -0.090 0.000 1.051 227 V CA 1.944 64.158 62.300 -0.143 0.000 1.036 227 V CB -1.225 30.488 31.823 -0.183 0.000 0.654 227 V HN 0.563 nan 8.190 nan 0.000 0.451 228 A N 0.123 122.876 122.820 -0.111 0.000 1.908 228 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 228 A C 2.430 180.021 177.584 0.012 0.000 1.181 228 A CA 2.201 54.218 52.037 -0.034 0.000 0.627 228 A CB -0.785 18.182 19.000 -0.057 0.000 0.818 228 A HN 0.579 nan 8.150 nan 0.000 0.445 229 A N -0.496 122.334 122.820 0.016 0.000 1.930 229 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 229 A C 1.926 179.561 177.584 0.085 0.000 1.175 229 A CA 1.581 53.672 52.037 0.089 0.000 0.627 229 A CB -0.385 18.759 19.000 0.240 0.000 0.815 229 A HN 0.482 nan 8.150 nan 0.000 0.443 230 E N -0.275 119.966 120.200 0.069 0.000 2.106 230 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 230 E C 2.041 178.663 176.600 0.037 0.000 0.984 230 E CA 1.190 57.622 56.400 0.053 0.000 0.806 230 E CB -0.415 29.300 29.700 0.026 0.000 0.750 230 E HN 0.725 nan 8.360 nan 0.000 0.458 231 M N 0.594 120.218 119.600 0.039 0.000 2.132 231 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 231 M C 2.332 178.693 176.300 0.102 0.000 1.065 231 M CA 1.184 56.521 55.300 0.062 0.000 1.122 231 M CB -0.194 32.450 32.600 0.074 0.000 1.365 231 M HN -0.039 nan 8.290 nan 0.000 0.411 232 E N 1.139 121.396 120.200 0.095 0.000 2.110 232 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 232 E C 1.576 178.193 176.600 0.029 0.000 0.988 232 E CA 1.474 57.901 56.400 0.044 0.000 0.804 232 E CB -0.091 29.456 29.700 -0.255 0.000 0.745 232 E HN 0.552 nan 8.360 nan 0.000 0.458 233 E N -0.051 120.162 120.200 0.021 0.000 2.085 233 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 233 E C 1.960 178.576 176.600 0.027 0.000 0.994 233 E CA 1.194 57.605 56.400 0.019 0.000 0.801 233 E CB -0.119 29.594 29.700 0.022 0.000 0.743 233 E HN 0.330 nan 8.360 nan 0.000 0.453 234 A N 0.582 123.422 122.820 0.034 0.000 2.016 234 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 234 A C 1.963 179.569 177.584 0.037 0.000 1.162 234 A CA 0.670 52.724 52.037 0.027 0.000 0.662 234 A CB -0.108 18.904 19.000 0.020 0.000 0.812 234 A HN 0.114 nan 8.150 nan 0.000 0.450 235 L N -0.855 120.410 121.223 0.069 0.000 2.607 235 L HA 0.187 4.526 4.340 -0.002 0.000 0.228 235 L C 1.119 178.051 176.870 0.103 0.000 1.123 235 L CA -0.353 54.539 54.840 0.087 0.000 0.890 235 L CB -0.084 42.051 42.059 0.125 0.000 1.103 235 L HN 0.265 nan 8.230 nan 0.000 0.468 236 R N 0.861 121.410 120.500 0.081 0.000 2.502 236 R HA 0.196 4.535 4.340 -0.002 0.000 0.292 236 R C 1.113 177.448 176.300 0.059 0.000 0.998 236 R CA 1.248 57.390 56.100 0.070 0.000 1.056 236 R CB 0.224 30.544 30.300 0.034 0.000 0.939 236 R HN 0.308 nan 8.270 nan 0.000 0.411 237 G N 3.414 112.256 108.800 0.070 0.000 2.284 237 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 237 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 237 G C 0.011 174.943 174.900 0.054 0.000 1.009 237 G CA -0.184 44.948 45.100 0.053 0.000 0.625 237 G HN 0.498 nan 8.290 nan 0.000 0.501 238 L N 2.826 124.086 121.223 0.061 0.000 2.439 238 L HA 0.415 4.754 4.340 -0.002 0.000 0.269 238 L C -1.420 175.482 176.870 0.054 0.000 1.179 238 L CA -1.604 53.263 54.840 0.046 0.000 0.828 238 L CB 0.466 42.545 42.059 0.033 0.000 1.106 238 L HN 0.021 nan 8.230 nan 0.000 0.467 239 P HA 0.230 nan 4.420 nan 0.000 0.252 239 P C -0.768 176.529 177.300 -0.005 0.000 1.727 239 P CA 0.340 63.458 63.100 0.030 0.000 1.134 239 P CB -0.187 31.527 31.700 0.023 0.000 1.876 240 I N 2.576 123.133 120.570 -0.023 0.000 2.465 240 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 240 I C 0.637 176.626 176.117 -0.214 0.000 1.014 240 I CA -1.289 59.894 61.300 -0.195 0.000 1.093 240 I CB 2.359 40.110 38.000 -0.416 0.000 1.267 240 I HN 0.001 nan 8.210 nan 0.000 0.431 241 R N 5.854 126.232 120.500 -0.204 0.000 2.248 241 R HA 0.227 4.566 4.340 -0.002 0.000 0.337 241 R C -1.599 174.548 176.300 -0.256 0.000 1.085 241 R CA -0.050 55.964 56.100 -0.143 0.000 0.934 241 R CB -0.187 30.055 30.300 -0.097 0.000 1.034 241 R HN 0.309 nan 8.270 nan 0.000 0.465 242 Y N 3.110 123.392 120.300 -0.030 0.000 2.365 242 Y HA 0.153 4.702 4.550 -0.001 0.000 0.340 242 Y C 0.537 176.402 175.900 -0.059 0.000 1.016 242 Y CA 0.092 58.174 58.100 -0.030 0.000 1.196 242 Y CB 1.485 39.946 38.460 0.001 0.000 1.167 242 Y HN 0.466 nan 8.280 nan 0.000 0.509 243 Q N 2.690 122.525 119.800 0.057 0.000 2.715 243 Q HA 0.216 4.555 4.340 -0.002 0.000 0.399 243 Q C -0.431 175.589 176.000 0.033 0.000 1.017 243 Q CA -0.291 55.523 55.803 0.018 0.000 1.077 243 Q CB 1.051 29.782 28.738 -0.011 0.000 1.350 243 Q HN 0.605 nan 8.270 nan 0.000 0.421 244 T N -0.450 114.141 114.554 0.061 0.000 3.032 244 T HA 0.290 4.639 4.350 -0.002 0.000 0.312 244 T C -2.197 172.522 174.700 0.031 0.000 1.078 244 T CA -1.712 60.404 62.100 0.028 0.000 1.028 244 T CB 1.413 70.288 68.868 0.011 0.000 1.091 244 T HN -0.033 nan 8.240 nan 0.000 0.457 245 P HA 0.055 nan 4.420 nan 0.000 0.228 245 P C 1.217 178.553 177.300 0.060 0.000 1.151 245 P CA 0.595 63.716 63.100 0.035 0.000 0.770 245 P CB -0.025 31.692 31.700 0.028 0.000 0.786 246 A N -0.404 122.440 122.820 0.039 0.000 2.015 246 A HA 0.068 4.386 4.320 -0.002 0.000 0.219 246 A C 1.159 178.794 177.584 0.086 0.000 1.163 246 A CA 0.977 53.083 52.037 0.115 0.000 0.646 246 A CB -0.362 18.624 19.000 -0.024 0.000 0.806 246 A HN 0.148 nan 8.150 nan 0.000 0.448 247 V N 0.143 120.061 119.914 0.006 0.000 2.638 247 V HA 0.415 4.534 4.120 -0.002 0.000 0.306 247 V C -1.130 174.932 176.094 -0.053 0.000 1.052 247 V CA -0.846 61.390 62.300 -0.107 0.000 0.885 247 V CB 1.970 33.561 31.823 -0.387 0.000 0.999 247 V HN 0.391 nan 8.190 nan 0.000 0.424 248 K N 2.845 123.212 120.400 -0.055 0.000 2.292 248 K HA 0.848 5.167 4.320 -0.002 0.000 0.257 248 K C -0.440 176.155 176.600 -0.008 0.000 0.940 248 K CA -0.347 55.947 56.287 0.011 0.000 0.811 248 K CB 2.070 34.587 32.500 0.028 0.000 1.120 248 K HN 0.892 nan 8.250 nan 0.000 0.428 249 S N 0.175 115.922 115.700 0.078 0.000 2.656 249 S HA 0.406 4.875 4.470 -0.002 0.000 0.273 249 S C -1.426 173.254 174.600 0.133 0.000 1.168 249 S CA -1.167 57.087 58.200 0.091 0.000 0.817 249 S CB 0.951 64.216 63.200 0.109 0.000 1.146 249 S HN 0.429 nan 8.310 nan 0.000 0.475 250 D N 1.901 122.352 120.400 0.086 0.000 2.359 250 D HA 0.387 5.026 4.640 -0.002 0.000 0.250 250 D C -0.253 176.093 176.300 0.076 0.000 1.264 250 D CA 0.458 54.477 54.000 0.030 0.000 0.911 250 D CB -0.107 40.699 40.800 0.011 0.000 1.056 250 D HN 0.665 nan 8.370 nan 0.000 0.499 251 H N -1.350 117.757 119.070 0.063 0.000 2.476 251 H HA 0.602 5.157 4.556 -0.002 0.000 0.328 251 H C -0.647 174.704 175.328 0.039 0.000 1.073 251 H CA -1.070 55.012 56.048 0.057 0.000 1.229 251 H CB 0.887 30.690 29.762 0.067 0.000 1.432 251 H HN 0.045 nan 8.280 nan 0.000 0.477 252 T N 1.122 115.740 114.554 0.105 0.000 2.821 252 T HA 0.319 4.668 4.350 -0.002 0.000 0.307 252 T C 1.309 176.081 174.700 0.119 0.000 1.034 252 T CA -0.552 61.593 62.100 0.074 0.000 0.953 252 T CB 0.807 69.694 68.868 0.031 0.000 0.968 252 T HN 0.939 nan 8.240 nan 0.000 0.462 253 G N 2.521 111.414 108.800 0.157 0.000 3.097 253 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.198 253 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.198 253 G C 0.989 175.925 174.900 0.060 0.000 1.199 253 G CA -0.043 45.126 45.100 0.114 0.000 0.985 253 G HN 0.795 nan 8.290 nan 0.000 0.518 254 R N -0.794 119.738 120.500 0.053 0.000 2.432 254 R HA 0.144 4.483 4.340 -0.002 0.000 0.260 254 R C -0.027 176.288 176.300 0.026 0.000 0.935 254 R CA -0.362 55.757 56.100 0.031 0.000 1.080 254 R CB 0.496 30.811 30.300 0.025 0.000 1.155 254 R HN 0.290 nan 8.270 nan 0.000 0.531 255 E N 1.110 121.330 120.200 0.033 0.000 2.442 255 E HA -0.061 4.288 4.350 -0.002 0.000 0.262 255 E C 1.033 177.642 176.600 0.014 0.000 1.004 255 E CA 0.247 56.660 56.400 0.020 0.000 0.928 255 E CB 0.519 30.228 29.700 0.014 0.000 0.937 255 E HN 0.293 nan 8.360 nan 0.000 0.446 256 I N -1.204 119.373 120.570 0.012 0.000 3.968 256 I HA 0.209 4.378 4.170 -0.002 0.000 0.328 256 I C -0.243 175.899 176.117 0.043 0.000 1.290 256 I CA -0.242 61.072 61.300 0.023 0.000 1.163 256 I CB 0.602 38.611 38.000 0.015 0.000 1.024 256 I HN 0.024 nan 8.210 nan 0.000 0.413 257 V N 2.827 122.745 119.914 0.006 0.000 2.384 257 V HA 0.456 4.575 4.120 -0.002 0.000 0.287 257 V C -0.969 175.077 176.094 -0.080 0.000 1.020 257 V CA -0.447 61.836 62.300 -0.028 0.000 0.850 257 V CB 1.456 33.241 31.823 -0.063 0.000 0.987 257 V HN 0.148 nan 8.190 nan 0.000 0.436 258 D N 3.826 124.175 120.400 -0.084 0.000 2.342 258 D HA 0.652 5.291 4.640 -0.002 0.000 0.243 258 D C -0.835 175.320 176.300 -0.240 0.000 1.019 258 D CA -0.274 53.644 54.000 -0.137 0.000 0.864 258 D CB 3.063 43.855 40.800 -0.013 0.000 1.315 258 D HN 0.403 nan 8.370 nan 0.000 0.468 259 L N 2.832 123.896 121.223 -0.264 0.000 2.409 259 L HA 0.558 4.897 4.340 -0.002 0.000 0.272 259 L C -0.937 175.871 176.870 -0.104 0.000 0.980 259 L CA -0.354 54.353 54.840 -0.222 0.000 0.826 259 L CB 1.095 42.971 42.059 -0.304 0.000 1.268 259 L HN 0.474 nan 8.230 nan 0.000 0.407 260 M N 2.897 122.446 119.600 -0.085 0.000 2.813 260 M HA 0.535 5.014 4.480 -0.002 0.000 0.270 260 M C -1.380 174.913 176.300 -0.012 0.000 1.267 260 M CA -0.742 54.540 55.300 -0.030 0.000 0.822 260 M CB 1.727 34.317 32.600 -0.018 0.000 1.671 260 M HN 0.418 nan 8.290 nan 0.000 0.468 261 C N 1.276 120.575 119.300 -0.001 0.000 2.595 261 C HA 0.259 4.718 4.460 -0.002 0.000 0.384 261 C C 1.842 176.909 174.990 0.128 0.000 1.289 261 C CA -0.028 58.997 59.018 0.011 0.000 2.372 261 C CB -0.375 27.329 27.740 -0.061 0.000 2.593 261 C HN 0.936 nan 8.230 nan 0.000 0.639 262 H N 1.075 120.141 119.070 -0.006 0.000 2.289 262 H HA -0.227 4.328 4.556 -0.002 0.000 0.294 262 H C 2.142 177.502 175.328 0.053 0.000 1.095 262 H CA 1.564 57.634 56.048 0.037 0.000 1.256 262 H CB -0.030 29.767 29.762 0.058 0.000 1.359 262 H HN 0.813 nan 8.280 nan 0.000 0.487 263 A N 0.540 123.454 122.820 0.157 0.000 2.015 263 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 263 A C 2.419 180.018 177.584 0.026 0.000 1.163 263 A CA 1.769 53.837 52.037 0.051 0.000 0.646 263 A CB -0.680 18.328 19.000 0.013 0.000 0.806 263 A HN 0.376 nan 8.150 nan 0.000 0.448 264 T N -0.706 113.879 114.554 0.051 0.000 2.821 264 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 264 T C 1.597 176.350 174.700 0.088 0.000 1.046 264 T CA 1.431 63.557 62.100 0.042 0.000 1.139 264 T CB -0.351 68.541 68.868 0.041 0.000 0.871 264 T HN 0.469 nan 8.240 nan 0.000 0.454 265 F N 2.326 122.242 119.950 -0.056 0.000 2.113 265 F HA -0.100 4.426 4.527 -0.002 0.000 0.297 265 F C 2.449 178.180 175.800 -0.115 0.000 1.103 265 F CA 1.202 59.151 58.000 -0.085 0.000 1.248 265 F CB -1.091 37.846 39.000 -0.104 0.000 0.999 265 F HN 0.051 nan 8.300 nan 0.000 0.475 266 T N -0.423 114.006 114.554 -0.207 0.000 2.746 266 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 266 T C 1.908 176.457 174.700 -0.252 0.000 1.039 266 T CA 2.027 63.938 62.100 -0.314 0.000 1.142 266 T CB -0.634 68.135 68.868 -0.165 0.000 0.866 266 T HN 0.295 nan 8.240 nan 0.000 0.444 267 T N 1.817 116.275 114.554 -0.159 0.000 2.684 267 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 267 T C 2.145 176.763 174.700 -0.137 0.000 1.036 267 T CA 1.124 63.142 62.100 -0.136 0.000 1.148 267 T CB -0.178 68.636 68.868 -0.091 0.000 0.863 267 T HN 0.374 nan 8.240 nan 0.000 0.436 268 R N 0.319 120.743 120.500 -0.126 0.000 2.092 268 R HA 0.091 4.429 4.340 -0.002 0.000 0.231 268 R C 2.500 178.698 176.300 -0.171 0.000 1.119 268 R CA 0.877 56.916 56.100 -0.100 0.000 0.970 268 R CB -0.481 29.816 30.300 -0.005 0.000 0.864 268 R HN 0.368 nan 8.270 nan 0.000 0.440 269 L N 0.502 121.521 121.223 -0.340 0.000 2.083 269 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 269 L C 2.247 179.012 176.870 -0.175 0.000 1.083 269 L CA 1.208 55.826 54.840 -0.370 0.000 0.752 269 L CB -0.290 41.369 42.059 -0.668 0.000 0.899 269 L HN 0.216 nan 8.230 nan 0.000 0.433 270 L N -1.003 120.128 121.223 -0.153 0.000 2.240 270 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 270 L C 2.639 179.477 176.870 -0.054 0.000 1.106 270 L CA 1.188 55.984 54.840 -0.073 0.000 0.793 270 L CB -0.191 41.800 42.059 -0.114 0.000 0.927 270 L HN 0.364 nan 8.230 nan 0.000 0.446 271 S N -2.650 113.005 115.700 -0.076 0.000 2.502 271 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 271 S C 0.952 175.525 174.600 -0.044 0.000 1.061 271 S CA 0.326 58.489 58.200 -0.061 0.000 0.935 271 S CB 0.305 63.462 63.200 -0.072 0.000 0.809 271 S HN 0.200 nan 8.310 nan 0.000 0.510 272 S N 1.028 116.701 115.700 -0.046 0.000 3.551 272 S HA -0.115 4.354 4.470 -0.002 0.000 0.547 272 S C 0.033 174.620 174.600 -0.022 0.000 0.699 272 S CA 0.649 58.830 58.200 -0.031 0.000 1.399 272 S CB -1.576 61.609 63.200 -0.025 0.000 0.922 272 S HN 0.726 nan 8.310 nan 0.000 0.818 273 T N 4.569 119.113 114.554 -0.016 0.000 3.287 273 T HA 0.315 4.664 4.350 -0.002 0.000 0.253 273 T C 0.296 174.993 174.700 -0.004 0.000 0.975 273 T CA 0.242 62.337 62.100 -0.009 0.000 0.912 273 T CB -0.146 68.719 68.868 -0.005 0.000 1.071 273 T HN 0.878 nan 8.240 nan 0.000 0.578 274 R N 1.742 122.240 120.500 -0.005 0.000 1.264 274 R HA -0.157 4.182 4.340 -0.002 0.000 0.399 274 R C -0.090 176.219 176.300 0.015 0.000 1.349 274 R CA 0.412 56.514 56.100 0.005 0.000 1.378 274 R CB -1.021 29.282 30.300 0.005 0.000 3.790 274 R HN 0.328 nan 8.270 nan 0.000 0.471 275 V N 3.097 123.035 119.914 0.039 0.000 3.003 275 V HA 0.687 4.806 4.120 -0.002 0.000 0.305 275 V C -1.564 174.509 176.094 -0.034 0.000 1.078 275 V CA -1.389 60.961 62.300 0.083 0.000 1.083 275 V CB 0.797 32.777 31.823 0.261 0.000 1.039 275 V HN 0.820 nan 8.190 nan 0.000 0.481 276 P HA 0.099 nan 4.420 nan 0.000 0.268 276 P C -0.374 176.630 177.300 -0.492 0.000 1.208 276 P CA -0.078 62.768 63.100 -0.424 0.000 0.777 276 P CB 0.167 31.439 31.700 -0.714 0.000 0.875 277 N N 1.931 120.454 118.700 -0.296 0.000 2.739 277 N HA 0.055 4.794 4.740 -0.002 0.000 0.266 277 N C -0.763 174.666 175.510 -0.135 0.000 1.168 277 N CA -0.032 52.940 53.050 -0.131 0.000 1.055 277 N CB -0.528 37.932 38.487 -0.045 0.000 1.393 277 N HN 0.334 nan 8.380 nan 0.000 0.514 278 Y N 1.308 121.662 120.300 0.090 0.000 2.544 278 Y HA -0.026 4.523 4.550 -0.002 0.000 0.330 278 Y C 1.592 177.520 175.900 0.046 0.000 1.136 278 Y CA -0.339 57.791 58.100 0.050 0.000 1.417 278 Y CB 0.461 38.937 38.460 0.027 0.000 1.229 278 Y HN 0.461 nan 8.280 nan 0.000 0.532 279 N N 1.415 120.218 118.700 0.172 0.000 2.236 279 N HA 0.131 4.870 4.740 -0.002 0.000 0.196 279 N C -0.878 174.696 175.510 0.106 0.000 1.114 279 N CA -0.005 53.112 53.050 0.111 0.000 0.859 279 N CB 0.656 39.187 38.487 0.072 0.000 0.982 279 N HN 0.433 nan 8.380 nan 0.000 0.493 280 L N 0.694 121.991 121.223 0.124 0.000 2.409 280 L HA 0.606 4.945 4.340 -0.002 0.000 0.272 280 L C -1.711 175.164 176.870 0.008 0.000 0.980 280 L CA -0.840 54.045 54.840 0.077 0.000 0.826 280 L CB 1.531 43.667 42.059 0.128 0.000 1.268 280 L HN 0.030 nan 8.230 nan 0.000 0.407 281 I N 5.774 126.317 120.570 -0.044 0.000 2.418 281 I HA 0.447 4.616 4.170 -0.002 0.000 0.287 281 I C -0.904 175.157 176.117 -0.093 0.000 1.008 281 I CA -0.906 60.322 61.300 -0.121 0.000 1.104 281 I CB 2.021 39.963 38.000 -0.096 0.000 1.264 281 I HN 0.215 nan 8.210 nan 0.000 0.438 282 V N 7.045 126.889 119.914 -0.117 0.000 2.334 282 V HA 0.363 4.482 4.120 -0.002 0.000 0.281 282 V C -0.004 176.049 176.094 -0.067 0.000 1.016 282 V CA -0.435 61.825 62.300 -0.066 0.000 0.832 282 V CB 1.532 33.316 31.823 -0.066 0.000 0.999 282 V HN 0.722 nan 8.190 nan 0.000 0.439 283 M N 4.462 124.067 119.600 0.008 0.000 2.066 283 M HA 0.481 4.960 4.480 -0.002 0.000 0.340 283 M C -0.669 175.618 176.300 -0.022 0.000 1.053 283 M CA -0.451 54.793 55.300 -0.093 0.000 0.983 283 M CB 0.970 33.389 32.600 -0.301 0.000 1.520 283 M HN 0.661 nan 8.290 nan 0.000 0.428 284 D N 3.611 124.031 120.400 0.033 0.000 2.283 284 D HA 0.122 4.761 4.640 -0.002 0.000 0.248 284 D C -0.324 176.026 176.300 0.084 0.000 1.072 284 D CA 0.817 54.846 54.000 0.048 0.000 0.929 284 D CB 0.842 41.654 40.800 0.019 0.000 1.182 284 D HN 0.674 nan 8.370 nan 0.000 0.433 285 E N 1.219 121.446 120.200 0.045 0.000 2.252 285 E HA -0.212 4.137 4.350 -0.002 0.000 0.218 285 E C 0.125 176.701 176.600 -0.039 0.000 1.253 285 E CA 0.764 57.171 56.400 0.011 0.000 0.705 285 E CB -1.948 27.654 29.700 -0.164 0.000 1.172 285 E HN 0.491 nan 8.360 nan 0.000 0.369 286 A N 0.822 123.642 122.820 -0.001 0.000 2.239 286 A HA -0.128 4.191 4.320 -0.002 0.000 0.209 286 A C 1.630 179.163 177.584 -0.085 0.000 1.171 286 A CA 1.189 53.118 52.037 -0.180 0.000 0.768 286 A CB -0.619 18.198 19.000 -0.306 0.000 0.790 286 A HN 0.592 nan 8.150 nan 0.000 0.478 287 H N -3.217 115.876 119.070 0.040 0.000 2.553 287 H HA 0.144 4.699 4.556 -0.002 0.000 0.265 287 H C 0.398 175.788 175.328 0.102 0.000 0.964 287 H CA -0.604 55.486 56.048 0.072 0.000 1.156 287 H CB -0.634 29.168 29.762 0.067 0.000 1.411 287 H HN 0.427 nan 8.280 nan 0.000 0.558 288 F N 4.340 123.905 119.950 -0.641 0.000 2.590 288 F HA -0.045 4.482 4.527 -0.001 0.000 0.389 288 F C 1.008 176.628 175.800 -0.300 0.000 1.049 288 F CA 0.417 58.141 58.000 -0.461 0.000 1.199 288 F CB 0.900 39.670 39.000 -0.383 0.000 1.058 288 F HN 0.152 nan 8.300 nan 0.000 0.556 289 T N 0.960 115.163 114.554 -0.585 0.000 3.163 289 T HA 0.008 4.357 4.350 -0.002 0.000 0.252 289 T C 0.448 174.454 174.700 -1.157 0.000 1.056 289 T CA -0.500 61.061 62.100 -0.898 0.000 0.947 289 T CB -0.382 67.839 68.868 -1.079 0.000 1.016 289 T HN 0.645 nan 8.240 nan 0.000 0.554 290 D N 3.258 122.908 120.400 -1.250 0.000 2.571 290 D HA -0.020 4.619 4.640 -0.002 0.000 0.231 290 D C -1.071 174.864 176.300 -0.608 0.000 1.133 290 D CA -1.077 52.370 54.000 -0.922 0.000 0.862 290 D CB 1.538 41.660 40.800 -1.131 0.000 1.179 290 D HN 0.086 nan 8.370 nan 0.000 0.474 291 P HA -0.117 nan 4.420 nan 0.000 0.219 291 P C 1.540 178.724 177.300 -0.193 0.000 1.146 291 P CA 0.673 63.610 63.100 -0.271 0.000 0.808 291 P CB 0.005 31.614 31.700 -0.152 0.000 0.779 292 C N -0.416 118.776 119.300 -0.180 0.000 2.435 292 C HA -0.036 4.422 4.460 -0.002 0.000 0.279 292 C C 3.023 177.957 174.990 -0.092 0.000 1.321 292 C CA 1.405 60.353 59.018 -0.117 0.000 1.752 292 C CB -1.719 25.970 27.740 -0.086 0.000 1.959 292 C HN 0.298 nan 8.230 nan 0.000 0.500 293 S N 0.718 116.337 115.700 -0.134 0.000 2.371 293 S HA -0.094 4.375 4.470 -0.002 0.000 0.224 293 S C 1.922 176.440 174.600 -0.135 0.000 1.029 293 S CA 1.220 59.377 58.200 -0.073 0.000 0.978 293 S CB -0.305 62.917 63.200 0.037 0.000 0.833 293 S HN 0.488 nan 8.310 nan 0.000 0.466 294 V N 2.440 122.251 119.914 -0.170 0.000 2.287 294 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 294 V C 2.714 178.814 176.094 0.010 0.000 1.053 294 V CA 1.811 64.073 62.300 -0.063 0.000 1.027 294 V CB -1.321 30.464 31.823 -0.062 0.000 0.646 294 V HN 0.540 nan 8.190 nan 0.000 0.447 295 A N 0.052 122.862 122.820 -0.017 0.000 1.902 295 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 295 A C 2.457 180.061 177.584 0.034 0.000 1.181 295 A CA 2.160 54.205 52.037 0.014 0.000 0.623 295 A CB -0.878 18.109 19.000 -0.021 0.000 0.818 295 A HN 0.591 nan 8.150 nan 0.000 0.443 296 A N -0.221 122.597 122.820 -0.003 0.000 1.908 296 A HA -0.215 4.103 4.320 -0.002 0.000 0.218 296 A C 2.252 179.912 177.584 0.127 0.000 1.181 296 A CA 1.703 53.774 52.037 0.057 0.000 0.627 296 A CB -0.505 18.529 19.000 0.057 0.000 0.818 296 A HN 0.552 nan 8.150 nan 0.000 0.445 297 R N -1.008 119.495 120.500 0.004 0.000 2.115 297 R HA -0.083 4.256 4.340 -0.002 0.000 0.230 297 R C 2.377 178.793 176.300 0.194 0.000 1.111 297 R CA 0.902 57.002 56.100 0.001 0.000 0.976 297 R CB -0.544 29.624 30.300 -0.221 0.000 0.870 297 R HN 0.560 nan 8.270 nan 0.000 0.445 298 G N 0.276 109.193 108.800 0.194 0.000 2.433 298 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.216 298 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.216 298 G C 1.237 176.252 174.900 0.192 0.000 1.186 298 G CA 0.738 45.960 45.100 0.203 0.000 0.779 298 G HN 0.350 nan 8.290 nan 0.000 0.543 299 Y N 1.295 121.640 120.300 0.076 0.000 2.128 299 Y HA -0.152 4.397 4.550 -0.002 0.000 0.284 299 Y C 2.640 178.615 175.900 0.124 0.000 1.154 299 Y CA 1.762 59.908 58.100 0.076 0.000 1.149 299 Y CB -0.175 38.305 38.460 0.034 0.000 0.976 299 Y HN 0.198 nan 8.280 nan 0.000 0.505 300 I N -0.217 120.543 120.570 0.317 0.000 2.179 300 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 300 I C 2.643 178.787 176.117 0.045 0.000 1.088 300 I CA 1.669 63.101 61.300 0.221 0.000 1.357 300 I CB -0.692 37.508 38.000 0.334 0.000 1.051 300 I HN 0.336 nan 8.210 nan 0.000 0.409 301 S N -0.495 115.255 115.700 0.083 0.000 2.419 301 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 301 S C 1.949 176.553 174.600 0.006 0.000 1.016 301 S CA 1.657 59.873 58.200 0.026 0.000 0.974 301 S CB -0.866 62.453 63.200 0.199 0.000 0.786 301 S HN 0.368 nan 8.310 nan 0.000 0.492 302 T N 2.357 116.900 114.554 -0.018 0.000 2.737 302 T HA 0.033 4.382 4.350 -0.002 0.000 0.265 302 T C 2.060 176.681 174.700 -0.132 0.000 1.038 302 T CA 1.027 63.082 62.100 -0.075 0.000 1.144 302 T CB -0.197 68.611 68.868 -0.100 0.000 0.866 302 T HN 0.303 nan 8.240 nan 0.000 0.434 303 R N 0.951 121.321 120.500 -0.217 0.000 2.096 303 R HA -0.049 4.290 4.340 -0.002 0.000 0.240 303 R C 2.483 178.730 176.300 -0.087 0.000 1.139 303 R CA 0.878 56.873 56.100 -0.176 0.000 0.952 303 R CB -1.497 28.697 30.300 -0.177 0.000 0.854 303 R HN 0.336 nan 8.270 nan 0.000 0.436 304 V N 1.437 121.303 119.914 -0.081 0.000 2.255 304 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 304 V C 2.238 178.300 176.094 -0.053 0.000 1.051 304 V CA 1.890 64.147 62.300 -0.073 0.000 1.018 304 V CB -0.497 31.258 31.823 -0.114 0.000 0.641 304 V HN 0.365 nan 8.190 nan 0.000 0.445 305 E N -0.515 119.658 120.200 -0.044 0.000 2.204 305 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 305 E C 2.119 178.702 176.600 -0.028 0.000 0.989 305 E CA 1.100 57.483 56.400 -0.028 0.000 0.824 305 E CB -0.172 29.520 29.700 -0.013 0.000 0.756 305 E HN 0.561 nan 8.360 nan 0.000 0.477 306 M N -0.828 118.750 119.600 -0.037 0.000 2.557 306 M HA 0.021 4.500 4.480 -0.002 0.000 0.259 306 M C 1.220 177.507 176.300 -0.023 0.000 1.086 306 M CA 0.877 56.159 55.300 -0.031 0.000 1.096 306 M CB 0.381 32.956 32.600 -0.041 0.000 1.424 306 M HN 0.264 nan 8.290 nan 0.000 0.488 307 G N 0.458 109.244 108.800 -0.024 0.000 2.137 307 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.237 307 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.237 307 G C 0.535 175.429 174.900 -0.010 0.000 1.002 307 G CA 0.221 45.312 45.100 -0.016 0.000 0.702 307 G HN 0.444 nan 8.290 nan 0.000 0.515 308 E N -0.591 119.600 120.200 -0.015 0.000 2.415 308 E HA 0.478 4.827 4.350 -0.002 0.000 0.197 308 E C 1.219 177.827 176.600 0.013 0.000 1.007 308 E CA 1.122 57.521 56.400 -0.001 0.000 0.890 308 E CB 0.720 30.417 29.700 -0.006 0.000 0.891 308 E HN 1.234 nan 8.360 nan 0.000 0.496 309 A N 0.295 123.117 122.820 0.002 0.000 2.606 309 A HA 0.738 5.057 4.320 -0.002 0.000 0.293 309 A C -1.227 176.348 177.584 -0.015 0.000 1.082 309 A CA -0.217 51.829 52.037 0.015 0.000 0.685 309 A CB 1.495 20.517 19.000 0.036 0.000 1.284 309 A HN 0.035 nan 8.150 nan 0.000 0.408 310 A N 0.062 122.877 122.820 -0.009 0.000 2.303 310 A HA 0.909 5.228 4.320 -0.002 0.000 0.317 310 A C 0.124 177.651 177.584 -0.096 0.000 1.149 310 A CA 0.126 52.129 52.037 -0.058 0.000 0.822 310 A CB 0.872 19.851 19.000 -0.035 0.000 1.131 310 A HN 2.516 nan 8.150 nan 0.000 0.493 311 A N 1.338 124.047 122.820 -0.184 0.000 2.475 311 A HA 0.759 5.078 4.320 -0.002 0.000 0.301 311 A C -1.011 176.385 177.584 -0.314 0.000 1.059 311 A CA -0.404 51.489 52.037 -0.240 0.000 0.710 311 A CB 0.984 19.790 19.000 -0.323 0.000 1.288 311 A HN 0.751 nan 8.150 nan 0.000 0.408 312 I N 1.809 122.249 120.570 -0.217 0.000 2.447 312 I HA 0.402 4.571 4.170 -0.002 0.000 0.287 312 I C -1.417 174.741 176.117 0.069 0.000 1.023 312 I CA -0.315 60.891 61.300 -0.155 0.000 1.083 312 I CB 1.586 39.509 38.000 -0.128 0.000 1.245 312 I HN 0.426 nan 8.210 nan 0.000 0.434 313 F N 6.423 126.295 119.950 -0.129 0.000 2.385 313 F HA 0.538 5.063 4.527 -0.002 0.000 0.360 313 F C 0.119 175.888 175.800 -0.052 0.000 1.122 313 F CA -1.230 56.701 58.000 -0.115 0.000 1.090 313 F CB 1.259 40.163 39.000 -0.159 0.000 1.150 313 F HN 0.246 nan 8.300 nan 0.000 0.472 314 M N 3.097 122.783 119.600 0.143 0.000 2.227 314 M HA 0.525 5.004 4.480 -0.002 0.000 0.335 314 M C -0.118 176.241 176.300 0.098 0.000 1.053 314 M CA -0.277 55.075 55.300 0.087 0.000 0.973 314 M CB 2.378 35.003 32.600 0.042 0.000 1.623 314 M HN 0.586 nan 8.290 nan 0.000 0.434 315 T N 0.722 115.337 114.554 0.101 0.000 2.957 315 T HA 0.554 4.903 4.350 -0.002 0.000 0.336 315 T C 0.074 174.802 174.700 0.047 0.000 1.462 315 T CA -0.163 62.010 62.100 0.121 0.000 1.073 315 T CB 1.503 70.525 68.868 0.255 0.000 1.319 315 T HN 0.703 nan 8.240 nan 0.000 0.485 316 A N 1.994 124.813 122.820 -0.002 0.000 2.167 316 A HA 0.285 4.604 4.320 -0.002 0.000 0.214 316 A C 1.164 178.697 177.584 -0.084 0.000 1.151 316 A CA 1.318 53.333 52.037 -0.036 0.000 0.735 316 A CB -0.350 18.623 19.000 -0.045 0.000 0.802 316 A HN 1.154 nan 8.150 nan 0.000 0.467 317 T N -1.147 113.303 114.554 -0.173 0.000 3.317 317 T HA 0.464 4.813 4.350 -0.002 0.000 0.361 317 T C -3.033 171.593 174.700 -0.122 0.000 1.499 317 T CA -1.911 60.055 62.100 -0.223 0.000 1.529 317 T CB 1.317 69.930 68.868 -0.426 0.000 0.997 317 T HN 0.080 nan 8.240 nan 0.000 0.624 318 P HA 0.296 nan 4.420 nan 0.000 0.272 318 P C -2.689 174.660 177.300 0.082 0.000 1.240 318 P CA -1.543 61.608 63.100 0.085 0.000 0.791 318 P CB -0.462 31.291 31.700 0.088 0.000 0.978 319 P HA -0.005 nan 4.420 nan 0.000 0.259 319 P C 1.023 178.350 177.300 0.046 0.000 1.163 319 P CA 1.736 64.893 63.100 0.095 0.000 0.760 319 P CB -0.536 31.224 31.700 0.100 0.000 0.762 320 G N 1.732 110.548 108.800 0.027 0.000 2.184 320 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.206 320 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.206 320 G C 0.307 175.208 174.900 0.002 0.000 0.995 320 G CA -0.295 44.810 45.100 0.008 0.000 0.651 320 G HN 0.548 nan 8.290 nan 0.000 0.511 321 S N 0.257 115.956 115.700 -0.001 0.000 2.510 321 S HA 0.494 4.963 4.470 -0.002 0.000 0.279 321 S C 1.350 175.931 174.600 -0.031 0.000 1.284 321 S CA 0.658 58.842 58.200 -0.026 0.000 1.059 321 S CB 0.619 63.786 63.200 -0.055 0.000 0.901 321 S HN 0.948 nan 8.310 nan 0.000 0.491 322 I N -0.469 120.077 120.570 -0.039 0.000 4.557 322 I HA 0.387 4.556 4.170 -0.002 0.000 0.333 322 I C -0.027 176.050 176.117 -0.065 0.000 1.332 322 I CA -0.296 60.979 61.300 -0.041 0.000 1.240 322 I CB 0.275 38.264 38.000 -0.018 0.000 1.312 322 I HN 0.308 nan 8.210 nan 0.000 0.457 323 D N 3.775 124.130 120.400 -0.074 0.000 2.380 323 D HA 0.315 4.953 4.640 -0.002 0.000 0.230 323 D C -1.721 174.462 176.300 -0.195 0.000 1.154 323 D CA -2.230 51.721 54.000 -0.083 0.000 0.859 323 D CB 1.705 42.486 40.800 -0.031 0.000 1.045 323 D HN 0.021 nan 8.370 nan 0.000 0.495 324 P HA 0.095 nan 4.420 nan 0.000 0.241 324 P C -0.263 176.510 177.300 -0.878 0.000 1.191 324 P CA 0.342 63.023 63.100 -0.699 0.000 0.771 324 P CB 0.016 31.110 31.700 -1.010 0.000 0.929 325 F N 0.942 120.783 119.950 -0.181 0.000 2.530 325 F HA 0.365 4.890 4.527 -0.002 0.000 0.318 325 F C -1.907 173.819 175.800 -0.124 0.000 1.356 325 F CA -2.575 55.319 58.000 -0.176 0.000 1.135 325 F CB -0.069 38.848 39.000 -0.139 0.000 1.315 325 F HN -0.106 nan 8.300 nan 0.000 0.549 326 P HA 0.092 nan 4.420 nan 0.000 0.289 326 P C -0.255 177.035 177.300 -0.015 0.000 1.299 326 P CA -0.444 62.648 63.100 -0.013 0.000 0.766 326 P CB 0.796 32.477 31.700 -0.032 0.000 1.226 327 Q N -0.290 119.475 119.800 -0.059 0.000 2.349 327 Q HA 0.222 4.561 4.340 -0.002 0.000 0.287 327 Q C 0.124 176.053 176.000 -0.119 0.000 1.044 327 Q CA 0.596 56.297 55.803 -0.171 0.000 0.918 327 Q CB 0.261 28.764 28.738 -0.391 0.000 1.242 327 Q HN 0.495 nan 8.270 nan 0.000 0.405 328 S N 1.240 116.881 115.700 -0.099 0.000 2.634 328 S HA 0.363 4.832 4.470 -0.002 0.000 0.296 328 S C 0.285 174.916 174.600 0.050 0.000 1.104 328 S CA -1.000 57.231 58.200 0.051 0.000 0.920 328 S CB 1.222 64.454 63.200 0.053 0.000 1.111 328 S HN 0.541 nan 8.310 nan 0.000 0.493 329 N N 0.752 119.545 118.700 0.155 0.000 2.396 329 N HA 0.096 4.835 4.740 -0.002 0.000 0.180 329 N C 0.073 175.626 175.510 0.072 0.000 1.028 329 N CA 0.696 53.828 53.050 0.137 0.000 0.893 329 N CB 0.024 38.591 38.487 0.133 0.000 0.967 329 N HN 0.569 nan 8.380 nan 0.000 0.440 330 S N -0.406 115.332 115.700 0.063 0.000 2.549 330 S HA 0.489 4.958 4.470 -0.002 0.000 0.280 330 S C -2.759 171.868 174.600 0.044 0.000 1.109 330 S CA -1.485 56.745 58.200 0.050 0.000 0.905 330 S CB 1.600 64.836 63.200 0.060 0.000 1.081 330 S HN -0.222 nan 8.310 nan 0.000 0.477 331 P HA 0.222 nan 4.420 nan 0.000 0.265 331 P C -1.065 176.266 177.300 0.050 0.000 1.187 331 P CA 0.300 63.419 63.100 0.031 0.000 0.766 331 P CB 0.167 31.882 31.700 0.024 0.000 0.820 332 I N 1.654 122.256 120.570 0.053 0.000 2.433 332 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 332 I C 0.683 176.845 176.117 0.075 0.000 1.001 332 I CA -0.722 60.628 61.300 0.083 0.000 1.119 332 I CB 1.753 39.815 38.000 0.103 0.000 1.289 332 I HN 0.277 nan 8.210 nan 0.000 0.438 333 E N 6.043 126.295 120.200 0.087 0.000 2.052 333 E HA 0.105 4.454 4.350 -0.002 0.000 0.283 333 E C -1.093 175.577 176.600 0.117 0.000 1.071 333 E CA -0.580 55.861 56.400 0.068 0.000 0.851 333 E CB 0.578 30.307 29.700 0.048 0.000 1.066 333 E HN 0.405 nan 8.360 nan 0.000 0.396 334 D N 5.396 125.864 120.400 0.113 0.000 2.295 334 D HA 0.269 4.907 4.640 -0.002 0.000 0.248 334 D C -0.147 176.255 176.300 0.171 0.000 1.154 334 D CA 0.035 54.182 54.000 0.246 0.000 0.857 334 D CB 0.957 41.834 40.800 0.130 0.000 1.117 334 D HN 0.434 nan 8.370 nan 0.000 0.468 335 I N 1.602 122.259 120.570 0.145 0.000 2.468 335 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 335 I C 0.142 175.951 176.117 -0.512 0.000 1.039 335 I CA -0.681 60.525 61.300 -0.157 0.000 1.074 335 I CB 2.216 40.078 38.000 -0.230 0.000 1.228 335 I HN 0.140 nan 8.210 nan 0.000 0.436 336 E N 7.415 127.202 120.200 -0.687 0.000 2.146 336 E HA 0.510 4.859 4.350 -0.002 0.000 0.282 336 E C -0.913 175.315 176.600 -0.620 0.000 0.989 336 E CA -0.490 55.284 56.400 -1.044 0.000 0.799 336 E CB 0.981 30.101 29.700 -0.967 0.000 1.088 336 E HN 0.510 nan 8.360 nan 0.000 0.397 337 R N 2.954 123.097 120.500 -0.595 0.000 2.774 337 R HA 0.168 4.507 4.340 -0.002 0.000 0.272 337 R C -0.976 175.172 176.300 -0.252 0.000 1.000 337 R CA -0.921 54.907 56.100 -0.452 0.000 0.906 337 R CB 1.674 31.543 30.300 -0.718 0.000 1.227 337 R HN 0.597 nan 8.270 nan 0.000 0.468 338 E N 2.288 122.434 120.200 -0.089 0.000 2.415 338 E HA 0.052 4.400 4.350 -0.002 0.000 0.263 338 E C -0.845 175.895 176.600 0.234 0.000 0.995 338 E CA 0.264 56.718 56.400 0.089 0.000 0.915 338 E CB 0.525 30.330 29.700 0.175 0.000 0.951 338 E HN 0.296 nan 8.360 nan 0.000 0.449 339 I N 6.763 127.409 120.570 0.127 0.000 2.433 339 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 339 I C -2.089 173.986 176.117 -0.070 0.000 1.001 339 I CA -2.584 58.733 61.300 0.028 0.000 1.119 339 I CB 1.831 39.806 38.000 -0.041 0.000 1.289 339 I HN 0.499 nan 8.210 nan 0.000 0.438 340 P HA 0.157 nan 4.420 nan 0.000 0.271 340 P C -0.264 177.080 177.300 0.072 0.000 1.216 340 P CA -0.130 62.779 63.100 -0.319 0.000 0.771 340 P CB 0.751 31.980 31.700 -0.785 0.000 0.864 341 E N 1.382 121.633 120.200 0.085 0.000 2.415 341 E HA 0.064 4.413 4.350 -0.002 0.000 0.197 341 E C 0.548 177.195 176.600 0.078 0.000 1.007 341 E CA 0.253 56.720 56.400 0.112 0.000 0.890 341 E CB 0.353 30.110 29.700 0.095 0.000 0.891 341 E HN 0.369 nan 8.360 nan 0.000 0.496 342 R N 0.632 121.187 120.500 0.091 0.000 2.922 342 R HA 0.288 4.627 4.340 -0.002 0.000 0.256 342 R C -0.028 176.372 176.300 0.167 0.000 1.138 342 R CA -0.640 55.508 56.100 0.081 0.000 0.995 342 R CB 0.912 31.255 30.300 0.071 0.000 1.226 342 R HN 0.016 nan 8.270 nan 0.000 0.481 343 S N 0.245 115.990 115.700 0.076 0.000 2.568 343 S HA 0.232 4.701 4.470 -0.002 0.000 0.282 343 S C -0.296 174.401 174.600 0.162 0.000 1.338 343 S CA -0.435 57.766 58.200 0.002 0.000 1.045 343 S CB 0.144 63.238 63.200 -0.177 0.000 0.873 343 S HN 0.502 nan 8.310 nan 0.000 0.516 344 W N 1.635 122.913 121.300 -0.038 0.000 2.882 344 W HA 0.736 5.395 4.660 -0.003 0.000 0.345 344 W C -0.074 176.481 176.519 0.060 0.000 1.125 344 W CA -1.019 56.359 57.345 0.056 0.000 1.167 344 W CB 0.687 30.227 29.460 0.134 0.000 1.431 344 W HN 0.511 nan 8.180 nan 0.000 0.543 345 N N -0.437 118.395 118.700 0.220 0.000 2.454 345 N HA 0.219 4.958 4.740 -0.002 0.000 0.177 345 N C -0.082 175.545 175.510 0.195 0.000 1.049 345 N CA 1.372 54.478 53.050 0.092 0.000 0.887 345 N CB 0.659 39.194 38.487 0.080 0.000 1.095 345 N HN 0.630 nan 8.380 nan 0.000 0.446 346 T N -5.886 108.877 114.554 0.349 0.000 2.661 346 T HA 0.532 4.881 4.350 -0.002 0.000 0.305 346 T C 0.624 175.480 174.700 0.259 0.000 1.441 346 T CA -0.363 61.906 62.100 0.282 0.000 0.999 346 T CB 1.196 70.144 68.868 0.133 0.000 1.650 346 T HN 0.078 nan 8.240 nan 0.000 0.489 347 G N -0.123 108.707 108.800 0.050 0.000 2.179 347 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.260 347 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.260 347 G C 0.023 174.600 174.900 -0.538 0.000 0.977 347 G CA 0.381 45.336 45.100 -0.243 0.000 0.641 347 G HN 0.850 nan 8.290 nan 0.000 0.533 348 F N 0.899 120.823 119.950 -0.043 0.000 2.749 348 F HA 0.363 4.888 4.527 -0.002 0.000 0.380 348 F C 1.005 176.575 175.800 -0.382 0.000 1.365 348 F CA -0.642 57.149 58.000 -0.349 0.000 1.186 348 F CB 0.786 39.247 39.000 -0.899 0.000 1.080 348 F HN -0.090 nan 8.300 nan 0.000 0.513 349 D N 0.845 121.268 120.400 0.038 0.000 2.178 349 D HA -0.198 4.441 4.640 -0.002 0.000 0.201 349 D C 2.255 178.597 176.300 0.070 0.000 0.980 349 D CA 1.269 55.320 54.000 0.085 0.000 0.842 349 D CB -0.214 40.659 40.800 0.122 0.000 0.948 349 D HN 0.569 nan 8.370 nan 0.000 0.472 350 W N 1.200 122.559 121.300 0.098 0.000 2.341 350 W HA -0.158 4.500 4.660 -0.002 0.000 0.283 350 W C 1.519 178.109 176.519 0.118 0.000 1.215 350 W CA 0.409 57.804 57.345 0.084 0.000 1.211 350 W CB -1.125 28.345 29.460 0.015 0.000 1.131 350 W HN 0.010 nan 8.180 nan 0.000 0.552 351 I N 2.080 122.206 120.570 -0.739 0.000 2.163 351 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 351 I C 2.715 178.914 176.117 0.136 0.000 1.081 351 I CA 2.653 63.616 61.300 -0.562 0.000 1.353 351 I CB -0.880 36.638 38.000 -0.803 0.000 1.054 351 I HN -0.006 nan 8.210 nan 0.000 0.407 352 T N -3.496 111.150 114.554 0.154 0.000 3.057 352 T HA 0.030 4.379 4.350 -0.002 0.000 0.254 352 T C 1.329 176.171 174.700 0.238 0.000 1.094 352 T CA 0.280 62.542 62.100 0.271 0.000 1.088 352 T CB -0.125 68.876 68.868 0.222 0.000 0.934 352 T HN 0.130 nan 8.240 nan 0.000 0.497 353 D N 0.484 121.011 120.400 0.211 0.000 2.194 353 D HA 0.047 4.686 4.640 -0.002 0.000 0.204 353 D C 0.395 176.820 176.300 0.208 0.000 0.964 353 D CA 0.327 54.439 54.000 0.187 0.000 0.846 353 D CB -0.400 40.507 40.800 0.179 0.000 0.962 353 D HN 0.488 nan 8.370 nan 0.000 0.490 354 Y N 2.287 122.665 120.300 0.130 0.000 2.717 354 Y HA -0.114 4.436 4.550 -0.000 0.000 0.330 354 Y C 1.297 177.228 175.900 0.052 0.000 1.217 354 Y CA 0.534 58.691 58.100 0.095 0.000 1.506 354 Y CB 0.635 39.160 38.460 0.108 0.000 1.268 354 Y HN -0.164 nan 8.280 nan 0.000 0.561 355 Q N 4.404 123.880 119.800 -0.540 0.000 2.356 355 Q HA 0.199 4.538 4.340 -0.002 0.000 0.205 355 Q C 0.806 176.498 176.000 -0.513 0.000 0.901 355 Q CA 0.619 56.187 55.803 -0.392 0.000 0.938 355 Q CB 0.614 29.201 28.738 -0.251 0.000 1.081 355 Q HN 0.923 nan 8.270 nan 0.000 0.517 356 G N 0.699 108.901 108.800 -0.997 0.000 2.641 356 G HA2 0.374 4.333 3.960 -0.002 0.000 0.239 356 G HA3 0.374 4.333 3.960 -0.002 0.000 0.239 356 G C -0.584 174.195 174.900 -0.201 0.000 1.402 356 G CA -0.513 44.266 45.100 -0.534 0.000 1.046 356 G HN -0.037 nan 8.290 nan 0.000 0.565 357 K N -0.034 120.303 120.400 -0.105 0.000 2.183 357 K HA 0.519 4.838 4.320 -0.002 0.000 0.274 357 K C -0.786 175.825 176.600 0.019 0.000 1.009 357 K CA -0.126 56.046 56.287 -0.191 0.000 0.888 357 K CB 1.666 33.837 32.500 -0.549 0.000 1.078 357 K HN 0.321 nan 8.250 nan 0.000 0.459 358 T N 1.543 116.030 114.554 -0.111 0.000 2.829 358 T HA 0.330 4.679 4.350 -0.002 0.000 0.280 358 T C -0.683 174.050 174.700 0.055 0.000 0.999 358 T CA -0.710 61.316 62.100 -0.123 0.000 0.983 358 T CB 1.418 69.991 68.868 -0.491 0.000 0.968 358 T HN 0.139 nan 8.240 nan 0.000 0.446 359 V N 3.726 123.669 119.914 0.049 0.000 2.357 359 V HA 0.394 4.513 4.120 -0.002 0.000 0.284 359 V C -0.896 175.228 176.094 0.050 0.000 1.018 359 V CA -0.974 61.271 62.300 -0.091 0.000 0.841 359 V CB 1.114 32.811 31.823 -0.210 0.000 0.991 359 V HN 0.791 nan 8.190 nan 0.000 0.437 360 W N 6.847 128.069 121.300 -0.130 0.000 2.361 360 W HA 0.590 5.248 4.660 -0.003 0.000 0.314 360 W C -1.278 175.163 176.519 -0.130 0.000 1.041 360 W CA -2.196 55.150 57.345 0.001 0.000 1.241 360 W CB 1.355 30.886 29.460 0.119 0.000 1.279 360 W HN 0.418 nan 8.180 nan 0.000 0.436 361 F N 5.771 126.022 119.950 0.502 0.000 2.420 361 F HA 0.307 4.833 4.527 -0.001 0.000 0.352 361 F C 0.785 176.801 175.800 0.359 0.000 1.108 361 F CA -0.295 57.910 58.000 0.341 0.000 1.162 361 F CB 0.880 40.032 39.000 0.255 0.000 1.118 361 F HN 0.097 nan 8.300 nan 0.000 0.510 362 V N 2.588 122.702 119.914 0.333 0.000 2.715 362 V HA 0.530 4.649 4.120 -0.002 0.000 0.310 362 V C -2.094 174.109 176.094 0.182 0.000 1.054 362 V CA -1.853 60.566 62.300 0.198 0.000 0.928 362 V CB 1.807 33.630 31.823 0.000 0.000 1.007 362 V HN 0.551 nan 8.190 nan 0.000 0.437 363 P HA 0.070 nan 4.420 nan 0.000 0.231 363 P C 0.420 177.766 177.300 0.076 0.000 1.168 363 P CA 1.022 64.190 63.100 0.114 0.000 0.779 363 P CB 0.404 32.160 31.700 0.094 0.000 0.844 364 S N -2.193 113.539 115.700 0.054 0.000 2.570 364 S HA 0.398 4.867 4.470 -0.002 0.000 0.270 364 S C 0.658 175.263 174.600 0.008 0.000 1.149 364 S CA -0.778 57.438 58.200 0.028 0.000 0.837 364 S CB 0.630 63.840 63.200 0.017 0.000 1.124 364 S HN -0.193 nan 8.310 nan 0.000 0.465 365 I N 1.574 122.147 120.570 0.004 0.000 2.252 365 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 365 I C 2.663 178.763 176.117 -0.028 0.000 1.102 365 I CA 1.479 62.773 61.300 -0.010 0.000 1.385 365 I CB -0.241 37.759 38.000 -0.000 0.000 1.064 365 I HN 0.907 nan 8.210 nan 0.000 0.414 366 K N 1.498 121.886 120.400 -0.019 0.000 2.020 366 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 366 K C 2.148 178.722 176.600 -0.044 0.000 1.050 366 K CA 1.949 58.221 56.287 -0.025 0.000 0.929 366 K CB -0.227 32.267 32.500 -0.010 0.000 0.714 366 K HN 0.286 nan 8.250 nan 0.000 0.443 367 A N 0.659 123.454 122.820 -0.040 0.000 1.898 367 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 367 A C 2.440 179.947 177.584 -0.127 0.000 1.181 367 A CA 1.755 53.755 52.037 -0.062 0.000 0.620 367 A CB -1.359 17.624 19.000 -0.028 0.000 0.819 367 A HN 0.595 nan 8.150 nan 0.000 0.442 368 G N 0.429 109.157 108.800 -0.120 0.000 2.476 368 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 368 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 368 G C 1.399 176.193 174.900 -0.176 0.000 1.164 368 G CA 1.249 46.247 45.100 -0.169 0.000 0.768 368 G HN 0.545 nan 8.290 nan 0.000 0.560 369 N N 0.886 119.513 118.700 -0.122 0.000 2.120 369 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 369 N C 1.834 177.260 175.510 -0.141 0.000 1.024 369 N CA 1.449 54.431 53.050 -0.114 0.000 0.852 369 N CB -0.504 37.937 38.487 -0.076 0.000 1.003 369 N HN 0.323 nan 8.380 nan 0.000 0.424 370 D N 0.750 121.068 120.400 -0.136 0.000 2.097 370 D HA 0.003 4.642 4.640 -0.002 0.000 0.195 370 D C 2.043 178.216 176.300 -0.210 0.000 0.989 370 D CA 0.638 54.551 54.000 -0.145 0.000 0.827 370 D CB -0.111 40.628 40.800 -0.101 0.000 0.966 370 D HN 0.193 nan 8.370 nan 0.000 0.456 371 I N 0.304 120.717 120.570 -0.263 0.000 2.252 371 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 371 I C 2.426 178.298 176.117 -0.407 0.000 1.102 371 I CA 0.980 62.051 61.300 -0.381 0.000 1.385 371 I CB -0.289 37.299 38.000 -0.687 0.000 1.064 371 I HN 0.028 nan 8.210 nan 0.000 0.414 372 A N 0.688 123.305 122.820 -0.339 0.000 1.902 372 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 372 A C 2.178 179.618 177.584 -0.241 0.000 1.181 372 A CA 1.984 53.857 52.037 -0.274 0.000 0.623 372 A CB -0.922 17.959 19.000 -0.198 0.000 0.818 372 A HN 0.524 nan 8.150 nan 0.000 0.443 373 N N -0.431 118.136 118.700 -0.221 0.000 2.188 373 N HA -0.183 4.556 4.740 -0.002 0.000 0.184 373 N C 1.929 177.281 175.510 -0.262 0.000 1.018 373 N CA 1.576 54.506 53.050 -0.199 0.000 0.858 373 N CB -0.316 38.074 38.487 -0.162 0.000 0.989 373 N HN 0.535 nan 8.380 nan 0.000 0.426 374 C N 0.841 119.923 119.300 -0.363 0.000 2.413 374 C HA -0.020 4.439 4.460 -0.002 0.000 0.276 374 C C 2.790 177.466 174.990 -0.524 0.000 1.248 374 C CA 0.437 59.126 59.018 -0.547 0.000 1.742 374 C CB -1.279 25.932 27.740 -0.882 0.000 2.017 374 C HN 0.458 nan 8.230 nan 0.000 0.481 375 L N 0.145 121.104 121.223 -0.439 0.000 2.072 375 L HA -0.063 4.276 4.340 -0.002 0.000 0.205 375 L C 3.014 179.752 176.870 -0.219 0.000 1.079 375 L CA 1.432 56.062 54.840 -0.350 0.000 0.752 375 L CB -0.693 41.080 42.059 -0.476 0.000 0.906 375 L HN 0.299 nan 8.230 nan 0.000 0.436 376 R N 0.964 121.352 120.500 -0.186 0.000 2.091 376 R HA -0.203 4.136 4.340 -0.002 0.000 0.238 376 R C 2.114 178.352 176.300 -0.104 0.000 1.136 376 R CA 1.835 57.868 56.100 -0.111 0.000 0.959 376 R CB -0.318 29.924 30.300 -0.098 0.000 0.856 376 R HN 0.407 nan 8.270 nan 0.000 0.437 377 K N -0.223 120.090 120.400 -0.145 0.000 2.555 377 K HA 0.020 4.339 4.320 -0.002 0.000 0.193 377 K C 1.432 177.963 176.600 -0.115 0.000 1.032 377 K CA 1.122 57.333 56.287 -0.126 0.000 1.004 377 K CB 0.276 32.690 32.500 -0.143 0.000 0.804 377 K HN -0.133 nan 8.250 nan 0.000 0.496 378 S N 0.156 115.784 115.700 -0.120 0.000 2.597 378 S HA 0.237 4.706 4.470 -0.002 0.000 0.224 378 S C 1.066 175.657 174.600 -0.016 0.000 0.955 378 S CA 0.168 58.328 58.200 -0.068 0.000 0.933 378 S CB -0.439 62.721 63.200 -0.067 0.000 0.788 378 S HN 0.696 nan 8.310 nan 0.000 0.488 379 G N 1.164 109.952 108.800 -0.021 0.000 2.136 379 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.242 379 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.242 379 G C -0.101 174.823 174.900 0.041 0.000 0.989 379 G CA 0.190 45.294 45.100 0.008 0.000 0.682 379 G HN 0.481 nan 8.290 nan 0.000 0.522 380 K N 0.206 120.633 120.400 0.044 0.000 2.118 380 K HA 0.648 4.967 4.320 -0.002 0.000 0.267 380 K C 0.759 177.428 176.600 0.115 0.000 0.991 380 K CA -0.557 55.802 56.287 0.120 0.000 0.916 380 K CB 0.518 33.099 32.500 0.135 0.000 1.041 380 K HN 0.310 nan 8.250 nan 0.000 0.455 381 R N 1.487 122.097 120.500 0.183 0.000 2.202 381 R HA 0.373 4.712 4.340 -0.002 0.000 0.334 381 R C -0.875 175.573 176.300 0.245 0.000 1.036 381 R CA -0.586 55.618 56.100 0.173 0.000 0.878 381 R CB 0.791 31.196 30.300 0.175 0.000 1.067 381 R HN 0.179 nan 8.270 nan 0.000 0.457 382 V N 5.687 125.688 119.914 0.146 0.000 2.487 382 V HA 0.426 4.545 4.120 -0.002 0.000 0.298 382 V C -0.056 176.054 176.094 0.026 0.000 1.028 382 V CA -0.751 61.621 62.300 0.120 0.000 0.860 382 V CB 2.015 33.852 31.823 0.023 0.000 0.991 382 V HN 0.640 nan 8.190 nan 0.000 0.427 383 I N 4.104 124.651 120.570 -0.039 0.000 2.354 383 I HA 0.410 4.579 4.170 -0.002 0.000 0.292 383 I C -0.010 176.022 176.117 -0.142 0.000 0.989 383 I CA -0.314 60.904 61.300 -0.136 0.000 1.188 383 I CB 1.645 39.469 38.000 -0.292 0.000 1.342 383 I HN 0.598 nan 8.210 nan 0.000 0.457 384 Q N 6.653 126.392 119.800 -0.102 0.000 2.290 384 Q HA 0.584 4.923 4.340 -0.002 0.000 0.259 384 Q C -1.130 174.837 176.000 -0.054 0.000 0.941 384 Q CA -0.459 55.292 55.803 -0.087 0.000 0.912 384 Q CB 2.314 31.009 28.738 -0.071 0.000 1.244 384 Q HN 0.528 nan 8.270 nan 0.000 0.441 385 L N 2.376 123.576 121.223 -0.038 0.000 2.333 385 L HA 0.637 4.976 4.340 -0.002 0.000 0.280 385 L C -0.363 176.544 176.870 0.063 0.000 1.004 385 L CA -0.319 54.546 54.840 0.041 0.000 0.820 385 L CB 1.652 43.771 42.059 0.099 0.000 1.247 385 L HN 0.829 nan 8.230 nan 0.000 0.416 386 S N 1.875 117.633 115.700 0.096 0.000 2.655 386 S HA 0.275 4.744 4.470 -0.002 0.000 0.266 386 S C 0.446 175.105 174.600 0.098 0.000 1.149 386 S CA -0.741 57.509 58.200 0.083 0.000 0.818 386 S CB 1.330 64.559 63.200 0.048 0.000 1.130 386 S HN 0.751 nan 8.310 nan 0.000 0.476 387 R N 1.134 121.668 120.500 0.056 0.000 2.117 387 R HA -0.062 4.277 4.340 -0.002 0.000 0.243 387 R C 1.471 177.809 176.300 0.063 0.000 1.143 387 R CA 1.736 57.856 56.100 0.033 0.000 0.968 387 R CB -0.687 29.614 30.300 0.002 0.000 0.863 387 R HN 0.645 nan 8.270 nan 0.000 0.444 388 K N 0.371 120.806 120.400 0.058 0.000 2.155 388 K HA -0.045 4.274 4.320 -0.002 0.000 0.203 388 K C 1.782 178.425 176.600 0.072 0.000 1.052 388 K CA 1.783 58.104 56.287 0.055 0.000 0.948 388 K CB 0.112 32.635 32.500 0.037 0.000 0.728 388 K HN 0.496 nan 8.250 nan 0.000 0.448 389 T N -2.284 112.321 114.554 0.084 0.000 3.054 389 T HA 0.070 4.418 4.350 -0.002 0.000 0.255 389 T C 1.341 176.103 174.700 0.104 0.000 1.035 389 T CA -0.501 61.641 62.100 0.071 0.000 0.941 389 T CB -0.250 68.637 68.868 0.032 0.000 1.026 389 T HN 0.089 nan 8.240 nan 0.000 0.533 390 F N 3.263 123.221 119.950 0.013 0.000 2.091 390 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 390 F C 1.680 177.512 175.800 0.054 0.000 1.103 390 F CA 1.937 59.951 58.000 0.024 0.000 1.228 390 F CB -0.305 38.673 39.000 -0.036 0.000 0.984 390 F HN 0.098 nan 8.300 nan 0.000 0.477 391 D N -0.433 120.043 120.400 0.127 0.000 2.117 391 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 391 D C 2.368 178.623 176.300 -0.074 0.000 0.987 391 D CA 2.356 56.379 54.000 0.039 0.000 0.829 391 D CB -0.613 40.260 40.800 0.122 0.000 0.961 391 D HN 0.498 nan 8.370 nan 0.000 0.460 392 T N -1.795 112.732 114.554 -0.046 0.000 3.031 392 T HA 0.044 4.393 4.350 -0.002 0.000 0.254 392 T C 1.594 176.246 174.700 -0.080 0.000 1.060 392 T CA 0.365 62.435 62.100 -0.050 0.000 1.135 392 T CB 0.266 69.121 68.868 -0.021 0.000 0.896 392 T HN -0.084 nan 8.240 nan 0.000 0.472 393 E N 0.099 120.245 120.200 -0.090 0.000 2.216 393 E HA 0.125 4.474 4.350 -0.002 0.000 0.192 393 E C 1.679 178.199 176.600 -0.133 0.000 0.973 393 E CA 0.325 56.667 56.400 -0.096 0.000 0.851 393 E CB -0.393 29.270 29.700 -0.063 0.000 0.804 393 E HN 0.556 nan 8.360 nan 0.000 0.477 394 Y N 3.127 123.211 120.300 -0.360 0.000 2.145 394 Y HA -0.116 4.435 4.550 0.000 0.000 0.286 394 Y C -0.742 174.997 175.900 -0.268 0.000 1.145 394 Y CA 1.746 59.602 58.100 -0.406 0.000 1.148 394 Y CB -1.076 36.838 38.460 -0.910 0.000 0.981 394 Y HN 0.046 nan 8.280 nan 0.000 0.507 395 P HA -0.179 nan 4.420 nan 0.000 0.219 395 P C 0.848 178.032 177.300 -0.193 0.000 1.146 395 P CA 1.915 64.872 63.100 -0.238 0.000 0.808 395 P CB -0.080 31.541 31.700 -0.132 0.000 0.779 396 K N -0.275 120.022 120.400 -0.171 0.000 2.211 396 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 396 K C 2.136 178.654 176.600 -0.136 0.000 1.050 396 K CA 1.782 58.002 56.287 -0.111 0.000 0.945 396 K CB -0.681 31.760 32.500 -0.099 0.000 0.732 396 K HN 0.285 nan 8.250 nan 0.000 0.451 397 T N -1.023 113.357 114.554 -0.290 0.000 3.007 397 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 397 T C 1.593 176.345 174.700 0.086 0.000 1.107 397 T CA 0.877 62.761 62.100 -0.360 0.000 1.118 397 T CB -0.010 68.673 68.868 -0.308 0.000 0.889 397 T HN -0.011 nan 8.240 nan 0.000 0.506 398 K N 0.368 120.751 120.400 -0.028 0.000 2.418 398 K HA 0.358 4.677 4.320 -0.002 0.000 0.195 398 K C 0.665 177.341 176.600 0.127 0.000 1.035 398 K CA 0.051 56.363 56.287 0.042 0.000 1.003 398 K CB -0.196 32.257 32.500 -0.078 0.000 0.793 398 K HN 0.444 nan 8.250 nan 0.000 0.494 399 L N -0.601 120.728 121.223 0.177 0.000 2.479 399 L HA 0.091 4.430 4.340 -0.002 0.000 0.248 399 L C 1.588 178.583 176.870 0.209 0.000 1.205 399 L CA -0.089 54.852 54.840 0.168 0.000 0.817 399 L CB 0.454 42.602 42.059 0.148 0.000 1.162 399 L HN -0.077 nan 8.230 nan 0.000 0.486 400 T N -2.501 112.082 114.554 0.048 0.000 3.086 400 T HA -0.021 4.328 4.350 -0.002 0.000 0.250 400 T C 0.838 175.434 174.700 -0.174 0.000 1.074 400 T CA 0.008 62.027 62.100 -0.134 0.000 0.988 400 T CB -0.295 68.509 68.868 -0.106 0.000 0.988 400 T HN 0.511 nan 8.240 nan 0.000 0.530 401 D N 1.966 122.397 120.400 0.052 0.000 2.352 401 D HA 0.134 4.773 4.640 -0.002 0.000 0.236 401 D C -0.157 176.258 176.300 0.192 0.000 1.148 401 D CA -0.273 53.785 54.000 0.096 0.000 0.844 401 D CB 0.015 40.891 40.800 0.126 0.000 0.933 401 D HN 0.624 nan 8.370 nan 0.000 0.507 402 W N -0.799 120.502 121.300 0.003 0.000 3.083 402 W HA 0.402 5.062 4.660 -0.000 0.000 0.333 402 W C -0.531 175.999 176.519 0.018 0.000 1.217 402 W CA -0.703 56.652 57.345 0.016 0.000 1.170 402 W CB 0.479 29.942 29.460 0.006 0.000 1.437 402 W HN -0.351 nan 8.180 nan 0.000 0.557 403 D N 0.521 121.136 120.400 0.358 0.000 2.525 403 D HA 0.173 4.812 4.640 -0.002 0.000 0.248 403 D C -0.394 176.065 176.300 0.265 0.000 1.000 403 D CA 0.963 55.086 54.000 0.205 0.000 0.923 403 D CB 0.808 41.796 40.800 0.313 0.000 1.101 403 D HN 0.052 nan 8.370 nan 0.000 0.493 404 F N 0.731 120.955 119.950 0.458 0.000 2.547 404 F HA 0.360 4.887 4.527 -0.001 0.000 0.316 404 F C -0.306 175.545 175.800 0.085 0.000 1.121 404 F CA -0.989 57.205 58.000 0.324 0.000 0.911 404 F CB 2.551 41.675 39.000 0.206 0.000 1.179 404 F HN -0.420 nan 8.300 nan 0.000 0.443 405 V N 4.571 124.475 119.914 -0.016 0.000 2.350 405 V HA 0.361 4.479 4.120 -0.002 0.000 0.276 405 V C -0.506 175.496 176.094 -0.154 0.000 1.028 405 V CA -0.723 61.358 62.300 -0.365 0.000 0.860 405 V CB 1.484 32.739 31.823 -0.948 0.000 0.990 405 V HN 0.474 nan 8.190 nan 0.000 0.453 406 V N 5.550 125.393 119.914 -0.118 0.000 2.333 406 V HA 0.501 4.620 4.120 -0.002 0.000 0.274 406 V C 0.317 176.319 176.094 -0.153 0.000 1.028 406 V CA -0.172 62.057 62.300 -0.118 0.000 0.851 406 V CB 1.469 33.181 31.823 -0.185 0.000 1.000 406 V HN 1.012 nan 8.190 nan 0.000 0.456 407 T N 1.238 115.685 114.554 -0.178 0.000 2.907 407 T HA 0.583 4.932 4.350 -0.002 0.000 0.292 407 T C 0.225 174.938 174.700 0.022 0.000 1.043 407 T CA -0.667 61.362 62.100 -0.119 0.000 1.003 407 T CB 1.792 70.528 68.868 -0.219 0.000 1.084 407 T HN 0.701 nan 8.240 nan 0.000 0.483 408 T N -1.316 113.298 114.554 0.099 0.000 2.732 408 T HA 0.186 4.535 4.350 -0.002 0.000 0.287 408 T C 0.889 175.790 174.700 0.335 0.000 0.993 408 T CA -0.128 62.087 62.100 0.192 0.000 0.966 408 T CB 0.031 68.975 68.868 0.126 0.000 1.047 408 T HN 0.679 nan 8.240 nan 0.000 0.527 409 D N -0.732 119.856 120.400 0.313 0.000 2.390 409 D HA -0.064 4.575 4.640 -0.002 0.000 0.235 409 D C 1.579 177.989 176.300 0.184 0.000 1.040 409 D CA 0.071 54.249 54.000 0.296 0.000 0.923 409 D CB -0.880 40.023 40.800 0.172 0.000 0.886 409 D HN 0.613 nan 8.370 nan 0.000 0.532 410 I N 0.608 121.266 120.570 0.147 0.000 2.315 410 I HA -0.270 3.899 4.170 -0.002 0.000 0.251 410 I C 1.144 177.303 176.117 0.070 0.000 1.125 410 I CA 1.624 62.953 61.300 0.050 0.000 1.392 410 I CB 0.068 38.096 38.000 0.046 0.000 1.065 410 I HN 0.171 nan 8.210 nan 0.000 0.424 411 S N -1.529 114.321 115.700 0.250 0.000 2.601 411 S HA 0.114 4.583 4.470 -0.002 0.000 0.244 411 S C 1.292 176.180 174.600 0.479 0.000 1.001 411 S CA -0.229 58.158 58.200 0.312 0.000 0.984 411 S CB 0.212 63.691 63.200 0.467 0.000 0.842 411 S HN 0.534 nan 8.310 nan 0.000 0.474 412 E N 1.258 121.682 120.200 0.372 0.000 2.118 412 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 412 E C 0.256 176.899 176.600 0.071 0.000 0.992 412 E CA 0.936 57.421 56.400 0.141 0.000 0.804 412 E CB 0.023 29.706 29.700 -0.028 0.000 0.741 412 E HN 0.633 nan 8.360 nan 0.000 0.458 413 M N -1.483 118.122 119.600 0.008 0.000 2.508 413 M HA 0.360 4.838 4.480 -0.002 0.000 0.327 413 M C 0.742 177.018 176.300 -0.040 0.000 1.160 413 M CA 0.323 55.602 55.300 -0.034 0.000 0.980 413 M CB 2.314 34.835 32.600 -0.132 0.000 1.693 413 M HN 0.197 nan 8.290 nan 0.000 0.452 414 G N 1.067 109.850 108.800 -0.028 0.000 2.377 414 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.250 414 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.250 414 G C 0.362 175.229 174.900 -0.055 0.000 1.039 414 G CA 0.158 45.231 45.100 -0.045 0.000 0.625 414 G HN 1.093 nan 8.290 nan 0.000 0.526 415 A N 0.335 123.102 122.820 -0.087 0.000 2.540 415 A HA 0.476 4.795 4.320 -0.002 0.000 0.239 415 A C 0.590 178.018 177.584 -0.260 0.000 1.061 415 A CA 0.662 52.533 52.037 -0.277 0.000 0.758 415 A CB 0.089 18.727 19.000 -0.604 0.000 0.991 415 A HN 0.438 nan 8.150 nan 0.000 0.502 416 N N 2.194 120.731 118.700 -0.272 0.000 3.114 416 N HA 0.268 5.007 4.740 -0.002 0.000 0.289 416 N C -1.225 174.246 175.510 -0.065 0.000 1.519 416 N CA 0.052 53.040 53.050 -0.103 0.000 1.026 416 N CB 0.160 38.628 38.487 -0.032 0.000 1.306 416 N HN 0.510 nan 8.380 nan 0.000 0.495 417 F N 0.433 120.478 119.950 0.159 0.000 2.444 417 F HA 0.244 4.769 4.527 -0.003 0.000 0.331 417 F C 1.606 177.540 175.800 0.222 0.000 1.167 417 F CA -0.404 57.724 58.000 0.214 0.000 1.262 417 F CB 0.733 39.885 39.000 0.253 0.000 1.196 417 F HN -0.060 nan 8.300 nan 0.000 0.583 418 R N 1.078 121.869 120.500 0.485 0.000 4.017 418 R HA 0.542 4.881 4.340 -0.002 0.000 0.272 418 R C -0.492 175.908 176.300 0.167 0.000 1.516 418 R CA -0.309 55.935 56.100 0.239 0.000 1.519 418 R CB 0.197 30.574 30.300 0.128 0.000 1.422 418 R HN 0.609 nan 8.270 nan 0.000 0.719 419 A N -0.618 122.358 122.820 0.261 0.000 2.282 419 A HA 0.634 4.953 4.320 -0.002 0.000 0.319 419 A C 1.084 178.762 177.584 0.156 0.000 1.121 419 A CA -0.500 51.660 52.037 0.206 0.000 0.836 419 A CB 1.127 20.319 19.000 0.320 0.000 1.146 419 A HN 0.505 nan 8.150 nan 0.000 0.494 420 G N -0.729 108.164 108.800 0.155 0.000 2.850 420 G HA2 0.352 4.311 3.960 -0.002 0.000 0.211 420 G HA3 0.352 4.311 3.960 -0.002 0.000 0.211 420 G C 0.580 175.601 174.900 0.202 0.000 1.124 420 G CA 0.114 45.335 45.100 0.202 0.000 0.769 420 G HN 0.734 nan 8.290 nan 0.000 0.535 421 R N -0.310 120.274 120.500 0.139 0.000 2.651 421 R HA 0.560 4.899 4.340 -0.002 0.000 0.278 421 R C -2.029 174.317 176.300 0.076 0.000 1.010 421 R CA -0.376 55.728 56.100 0.007 0.000 0.896 421 R CB 2.380 32.452 30.300 -0.380 0.000 1.211 421 R HN -0.078 nan 8.270 nan 0.000 0.456 422 V N 5.627 125.625 119.914 0.140 0.000 2.555 422 V HA 0.498 4.617 4.120 -0.002 0.000 0.302 422 V C -0.122 176.020 176.094 0.081 0.000 1.038 422 V CA -0.673 61.762 62.300 0.225 0.000 0.887 422 V CB 1.891 33.995 31.823 0.468 0.000 0.991 422 V HN 0.641 nan 8.190 nan 0.000 0.434 423 I N 3.861 124.451 120.570 0.034 0.000 2.362 423 I HA 0.427 4.596 4.170 -0.002 0.000 0.289 423 I C -0.957 175.143 176.117 -0.028 0.000 0.994 423 I CA -0.196 60.991 61.300 -0.188 0.000 1.158 423 I CB 1.661 39.291 38.000 -0.617 0.000 1.315 423 I HN 0.550 nan 8.210 nan 0.000 0.451 424 D N 9.161 129.523 120.400 -0.063 0.000 2.421 424 D HA 0.295 4.934 4.640 -0.002 0.000 0.254 424 D C -1.877 174.474 176.300 0.085 0.000 1.238 424 D CA -2.113 51.962 54.000 0.124 0.000 0.919 424 D CB 2.032 42.957 40.800 0.208 0.000 1.152 424 D HN 0.144 nan 8.370 nan 0.000 0.552 425 P HA -0.067 nan 4.420 nan 0.000 0.230 425 P C -0.029 177.358 177.300 0.145 0.000 1.158 425 P CA 0.265 63.449 63.100 0.139 0.000 0.769 425 P CB 0.192 32.015 31.700 0.205 0.000 0.807 426 R N -1.370 119.223 120.500 0.156 0.000 3.641 426 R HA -0.159 4.180 4.340 -0.002 0.000 0.286 426 R C 0.001 176.365 176.300 0.106 0.000 1.153 426 R CA 0.568 56.744 56.100 0.128 0.000 0.775 426 R CB -1.843 28.545 30.300 0.147 0.000 1.215 426 R HN 0.351 nan 8.270 nan 0.000 0.474 427 R N -0.471 120.097 120.500 0.113 0.000 2.725 427 R HA 0.644 4.983 4.340 -0.002 0.000 0.277 427 R C -0.670 175.684 176.300 0.090 0.000 0.987 427 R CA -0.156 56.000 56.100 0.093 0.000 0.901 427 R CB 2.069 32.424 30.300 0.092 0.000 1.207 427 R HN 0.372 nan 8.270 nan 0.000 0.463 428 C N 0.129 119.469 119.300 0.066 0.000 3.321 428 C HA 0.587 5.046 4.460 -0.002 0.000 0.329 428 C C -0.816 174.186 174.990 0.020 0.000 1.394 428 C CA -1.283 57.768 59.018 0.055 0.000 1.291 428 C CB 0.317 28.097 27.740 0.067 0.000 1.606 428 C HN 0.700 nan 8.230 nan 0.000 0.463 429 L N 1.723 122.946 121.223 0.000 0.000 2.395 429 L HA 0.543 4.882 4.340 -0.002 0.000 0.269 429 L C 0.171 176.984 176.870 -0.095 0.000 1.133 429 L CA 0.059 54.872 54.840 -0.045 0.000 0.812 429 L CB 0.823 42.852 42.059 -0.050 0.000 1.125 429 L HN 0.824 nan 8.230 nan 0.000 0.452 430 K N 4.017 124.313 120.400 -0.173 0.000 2.463 430 K HA 0.437 4.756 4.320 -0.002 0.000 0.255 430 K C -2.609 173.745 176.600 -0.410 0.000 0.942 430 K CA -1.789 54.282 56.287 -0.359 0.000 0.814 430 K CB 1.964 34.266 32.500 -0.330 0.000 1.122 430 K HN 0.137 nan 8.250 nan 0.000 0.425 431 P HA 0.051 nan 4.420 nan 0.000 0.271 431 P C -0.986 176.051 177.300 -0.438 0.000 1.220 431 P CA -0.336 62.522 63.100 -0.402 0.000 0.768 431 P CB 1.030 32.536 31.700 -0.323 0.000 0.848 432 V N 5.489 125.207 119.914 -0.327 0.000 2.638 432 V HA 0.322 4.441 4.120 -0.002 0.000 0.306 432 V C 0.421 176.344 176.094 -0.285 0.000 1.052 432 V CA -0.720 61.419 62.300 -0.268 0.000 0.885 432 V CB 1.991 33.697 31.823 -0.195 0.000 0.999 432 V HN 0.369 nan 8.190 nan 0.000 0.424 433 I N 5.623 126.032 120.570 -0.269 0.000 2.363 433 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 433 I C -0.037 175.982 176.117 -0.163 0.000 1.075 433 I CA 0.105 61.217 61.300 -0.314 0.000 1.333 433 I CB 0.360 38.201 38.000 -0.265 0.000 1.415 433 I HN 0.346 nan 8.210 nan 0.000 0.502 434 L N 6.453 127.581 121.223 -0.158 0.000 2.349 434 L HA 0.269 4.607 4.340 -0.002 0.000 0.275 434 L C 1.143 178.011 176.870 -0.003 0.000 1.115 434 L CA -0.122 54.680 54.840 -0.064 0.000 0.820 434 L CB 1.025 43.052 42.059 -0.054 0.000 1.135 434 L HN 0.679 nan 8.230 nan 0.000 0.445 435 T N -3.959 110.610 114.554 0.025 0.000 3.043 435 T HA 0.133 4.482 4.350 -0.002 0.000 0.272 435 T C 0.241 174.974 174.700 0.054 0.000 0.990 435 T CA -0.454 61.682 62.100 0.061 0.000 0.897 435 T CB 0.093 69.001 68.868 0.067 0.000 1.111 435 T HN 0.301 nan 8.240 nan 0.000 0.529 436 D N 2.538 122.960 120.400 0.037 0.000 2.352 436 D HA 0.530 5.169 4.640 -0.002 0.000 0.245 436 D C 1.134 177.458 176.300 0.041 0.000 1.224 436 D CA 1.139 55.160 54.000 0.034 0.000 0.879 436 D CB 0.582 41.395 40.800 0.022 0.000 1.057 436 D HN 0.613 nan 8.370 nan 0.000 0.491 437 G N 4.041 112.870 108.800 0.048 0.000 2.693 437 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.226 437 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.226 437 G C -2.361 172.587 174.900 0.080 0.000 1.354 437 G CA -1.217 43.916 45.100 0.055 0.000 0.873 437 G HN 0.423 nan 8.290 nan 0.000 0.562 438 P HA 0.269 nan 4.420 nan 0.000 0.262 438 P C 0.209 177.615 177.300 0.177 0.000 1.182 438 P CA 0.319 63.498 63.100 0.132 0.000 0.761 438 P CB 0.552 32.320 31.700 0.112 0.000 0.795 439 E N 3.734 124.087 120.200 0.254 0.000 2.465 439 E HA 0.019 4.368 4.350 -0.002 0.000 0.260 439 E C 0.166 176.999 176.600 0.388 0.000 0.980 439 E CA 0.017 56.607 56.400 0.317 0.000 0.927 439 E CB 0.310 30.284 29.700 0.456 0.000 0.934 439 E HN 0.376 nan 8.360 nan 0.000 0.459 440 R N 0.930 121.467 120.500 0.062 0.000 2.692 440 R HA 0.456 4.795 4.340 -0.002 0.000 0.269 440 R C -1.817 174.144 176.300 -0.565 0.000 1.030 440 R CA -0.918 55.073 56.100 -0.181 0.000 0.882 440 R CB 1.002 31.329 30.300 0.044 0.000 1.250 440 R HN 0.209 nan 8.270 nan 0.000 0.465 441 V N 3.104 122.586 119.914 -0.719 0.000 2.435 441 V HA 0.458 4.577 4.120 -0.002 0.000 0.290 441 V C 0.441 176.339 176.094 -0.327 0.000 1.030 441 V CA -0.665 61.274 62.300 -0.602 0.000 0.881 441 V CB 1.168 32.561 31.823 -0.716 0.000 0.983 441 V HN 0.697 nan 8.190 nan 0.000 0.445 442 I N 2.419 122.831 120.570 -0.263 0.000 2.863 442 I HA 0.666 4.835 4.170 -0.002 0.000 0.311 442 I C -0.793 175.199 176.117 -0.210 0.000 1.026 442 I CA -0.996 60.191 61.300 -0.188 0.000 1.077 442 I CB 1.842 39.771 38.000 -0.118 0.000 1.262 442 I HN 0.348 nan 8.210 nan 0.000 0.461 443 L N 4.087 125.204 121.223 -0.176 0.000 2.264 443 L HA 0.627 4.966 4.340 -0.002 0.000 0.287 443 L C 0.370 177.168 176.870 -0.119 0.000 1.039 443 L CA -0.398 54.344 54.840 -0.163 0.000 0.829 443 L CB 1.124 43.095 42.059 -0.147 0.000 1.211 443 L HN 0.843 nan 8.230 nan 0.000 0.427 444 A N 2.867 125.607 122.820 -0.133 0.000 2.316 444 A HA 0.865 5.184 4.320 -0.002 0.000 0.284 444 A C 0.629 178.169 177.584 -0.073 0.000 1.115 444 A CA 0.544 52.524 52.037 -0.096 0.000 0.812 444 A CB 0.826 19.762 19.000 -0.107 0.000 1.064 444 A HN 0.889 nan 8.150 nan 0.000 0.489 445 G N 1.091 109.866 108.800 -0.042 0.000 2.384 445 G HA2 0.125 4.084 3.960 -0.002 0.000 0.204 445 G HA3 0.125 4.084 3.960 -0.002 0.000 0.204 445 G C -2.939 171.959 174.900 -0.004 0.000 1.237 445 G CA -0.419 44.669 45.100 -0.020 0.000 1.060 445 G HN 0.860 nan 8.290 nan 0.000 0.514 446 P HA 0.532 nan 4.420 nan 0.000 0.268 446 P C -0.030 177.281 177.300 0.019 0.000 1.205 446 P CA 0.083 63.193 63.100 0.017 0.000 0.771 446 P CB 0.454 32.177 31.700 0.038 0.000 0.858 447 I N -0.293 120.288 120.570 0.017 0.000 2.740 447 I HA 0.668 4.837 4.170 -0.002 0.000 0.303 447 I C -2.793 173.349 176.117 0.041 0.000 1.044 447 I CA -3.495 57.818 61.300 0.023 0.000 1.064 447 I CB 1.662 39.666 38.000 0.007 0.000 1.249 447 I HN 0.077 nan 8.210 nan 0.000 0.433 448 P HA 0.072 nan 4.420 nan 0.000 0.267 448 P C -0.177 177.155 177.300 0.054 0.000 1.200 448 P CA -0.271 62.863 63.100 0.056 0.000 0.772 448 P CB 0.501 32.233 31.700 0.054 0.000 0.855 449 V N 0.396 120.343 119.914 0.054 0.000 3.185 449 V HA 0.353 4.472 4.120 -0.002 0.000 0.305 449 V C 0.557 176.672 176.094 0.035 0.000 1.090 449 V CA -0.299 62.031 62.300 0.050 0.000 1.107 449 V CB -0.077 31.768 31.823 0.037 0.000 1.061 449 V HN 0.701 nan 8.190 nan 0.000 0.480 450 T N -0.205 114.374 114.554 0.042 0.000 2.860 450 T HA 0.320 4.669 4.350 -0.002 0.000 0.299 450 T C -1.558 173.125 174.700 -0.028 0.000 1.045 450 T CA -0.729 61.389 62.100 0.030 0.000 1.071 450 T CB 0.661 69.568 68.868 0.064 0.000 0.985 450 T HN 0.640 nan 8.240 nan 0.000 0.537 451 P HA -0.101 nan 4.420 nan 0.000 0.216 451 P C 1.679 178.888 177.300 -0.151 0.000 1.153 451 P CA 1.714 64.740 63.100 -0.124 0.000 0.858 451 P CB -0.322 31.318 31.700 -0.100 0.000 0.789 452 A N -0.861 121.896 122.820 -0.104 0.000 1.877 452 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 452 A C 2.407 179.908 177.584 -0.138 0.000 1.186 452 A CA 2.238 54.188 52.037 -0.145 0.000 0.620 452 A CB -1.557 17.376 19.000 -0.113 0.000 0.822 452 A HN 0.114 nan 8.150 nan 0.000 0.443 453 S N -0.263 115.400 115.700 -0.063 0.000 2.359 453 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 453 S C 2.337 176.846 174.600 -0.151 0.000 1.035 453 S CA 1.297 59.457 58.200 -0.067 0.000 1.018 453 S CB -0.524 62.667 63.200 -0.014 0.000 0.876 453 S HN 0.812 nan 8.310 nan 0.000 0.448 454 A N 1.561 124.287 122.820 -0.156 0.000 1.883 454 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 454 A C 2.363 179.745 177.584 -0.337 0.000 1.186 454 A CA 1.912 53.828 52.037 -0.202 0.000 0.624 454 A CB -1.169 17.692 19.000 -0.232 0.000 0.822 454 A HN 0.537 nan 8.150 nan 0.000 0.444 455 A N -1.360 121.257 122.820 -0.337 0.000 1.902 455 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 455 A C 2.137 179.567 177.584 -0.257 0.000 1.181 455 A CA 1.643 53.475 52.037 -0.341 0.000 0.623 455 A CB -0.466 18.370 19.000 -0.274 0.000 0.818 455 A HN 0.514 nan 8.150 nan 0.000 0.443 456 Q N -0.259 119.417 119.800 -0.208 0.000 2.084 456 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 456 Q C 2.261 178.184 176.000 -0.129 0.000 0.978 456 Q CA 1.594 57.312 55.803 -0.140 0.000 0.844 456 Q CB -0.328 28.351 28.738 -0.098 0.000 0.898 456 Q HN 0.715 nan 8.270 nan 0.000 0.426 457 R N 0.186 120.545 120.500 -0.235 0.000 2.066 457 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 457 R C 2.406 178.728 176.300 0.036 0.000 1.131 457 R CA 1.169 57.107 56.100 -0.270 0.000 0.955 457 R CB -0.301 29.654 30.300 -0.575 0.000 0.851 457 R HN 0.134 nan 8.270 nan 0.000 0.432 458 R N 0.648 121.029 120.500 -0.198 0.000 2.120 458 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 458 R C 2.011 178.262 176.300 -0.080 0.000 1.123 458 R CA 1.636 57.517 56.100 -0.364 0.000 0.975 458 R CB -0.423 29.206 30.300 -1.119 0.000 0.866 458 R HN 0.319 nan 8.270 nan 0.000 0.446 459 G N 0.246 109.008 108.800 -0.064 0.000 2.625 459 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.214 459 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.214 459 G C 1.096 176.059 174.900 0.104 0.000 1.132 459 G CA -0.114 44.995 45.100 0.016 0.000 0.782 459 G HN 0.180 nan 8.290 nan 0.000 0.538 460 R N -0.116 120.498 120.500 0.190 0.000 2.189 460 R HA 0.067 4.406 4.340 -0.002 0.000 0.218 460 R C 1.057 177.519 176.300 0.270 0.000 1.074 460 R CA 0.374 56.650 56.100 0.294 0.000 0.991 460 R CB -0.622 29.982 30.300 0.506 0.000 0.883 460 R HN 0.612 nan 8.270 nan 0.000 0.457 461 I N -5.228 115.476 120.570 0.223 0.000 3.436 461 I HA 0.657 4.825 4.170 -0.002 0.000 0.300 461 I C 1.040 177.242 176.117 0.141 0.000 1.131 461 I CA -1.021 60.395 61.300 0.194 0.000 1.001 461 I CB 0.537 38.665 38.000 0.213 0.000 1.305 461 I HN 0.096 nan 8.210 nan 0.000 0.494 462 G N 0.814 109.691 108.800 0.128 0.000 2.225 462 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 462 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 462 G C 0.828 175.787 174.900 0.099 0.000 1.024 462 G CA 0.841 46.003 45.100 0.103 0.000 0.784 462 G HN 0.782 nan 8.290 nan 0.000 0.507 463 R N -0.887 119.674 120.500 0.103 0.000 2.237 463 R HA 0.104 4.443 4.340 -0.002 0.000 0.195 463 R C 0.727 177.074 176.300 0.078 0.000 0.956 463 R CA 0.352 56.508 56.100 0.092 0.000 1.029 463 R CB 0.222 30.576 30.300 0.090 0.000 0.972 463 R HN 0.274 nan 8.270 nan 0.000 0.493 464 N N 1.373 120.118 118.700 0.076 0.000 2.485 464 N HA 0.148 4.887 4.740 -0.002 0.000 0.243 464 N C -2.168 173.375 175.510 0.055 0.000 0.987 464 N CA -2.481 50.605 53.050 0.061 0.000 0.940 464 N CB 1.599 40.121 38.487 0.058 0.000 1.122 464 N HN -0.229 nan 8.380 nan 0.000 0.509 465 P HA -0.029 nan 4.420 nan 0.000 0.222 465 P C 0.507 177.828 177.300 0.035 0.000 1.147 465 P CA 0.735 63.861 63.100 0.044 0.000 0.790 465 P CB 0.278 32.003 31.700 0.042 0.000 0.780 466 A N -1.057 121.783 122.820 0.033 0.000 2.119 466 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 466 A C 1.358 178.958 177.584 0.026 0.000 1.152 466 A CA 0.560 52.612 52.037 0.026 0.000 0.708 466 A CB -0.686 18.326 19.000 0.022 0.000 0.805 466 A HN 0.195 nan 8.150 nan 0.000 0.460 467 Q N 0.052 119.872 119.800 0.034 0.000 2.381 467 Q HA 0.309 4.648 4.340 -0.002 0.000 0.263 467 Q C -0.348 175.680 176.000 0.047 0.000 1.030 467 Q CA -0.214 55.611 55.803 0.037 0.000 0.772 467 Q CB 0.843 29.606 28.738 0.041 0.000 1.232 467 Q HN 0.510 nan 8.270 nan 0.000 0.476 468 E N 1.817 122.042 120.200 0.042 0.000 2.472 468 E HA -0.041 4.307 4.350 -0.002 0.000 0.196 468 E C -0.336 176.294 176.600 0.050 0.000 1.033 468 E CA 0.353 56.778 56.400 0.042 0.000 0.886 468 E CB 0.665 30.383 29.700 0.031 0.000 0.944 468 E HN 0.632 nan 8.360 nan 0.000 0.492 469 D N -0.058 120.378 120.400 0.060 0.000 2.525 469 D HA 0.041 4.680 4.640 -0.002 0.000 0.229 469 D C -0.258 176.103 176.300 0.102 0.000 1.202 469 D CA -0.340 53.703 54.000 0.072 0.000 0.828 469 D CB -0.140 40.699 40.800 0.066 0.000 1.008 469 D HN -0.210 nan 8.370 nan 0.000 0.493 470 D N 1.123 121.586 120.400 0.106 0.000 2.400 470 D HA 0.147 4.786 4.640 -0.002 0.000 0.238 470 D C 0.197 176.572 176.300 0.124 0.000 1.157 470 D CA 0.451 54.529 54.000 0.130 0.000 0.889 470 D CB 0.752 41.631 40.800 0.132 0.000 1.199 470 D HN 0.188 nan 8.370 nan 0.000 0.436 471 Q N 0.413 120.285 119.800 0.119 0.000 2.353 471 Q HA 0.370 4.709 4.340 -0.002 0.000 0.268 471 Q C -1.274 174.831 176.000 0.174 0.000 1.045 471 Q CA -0.913 54.949 55.803 0.098 0.000 0.811 471 Q CB 2.420 31.151 28.738 -0.010 0.000 1.305 471 Q HN 0.471 nan 8.270 nan 0.000 0.447 472 Y N 2.027 122.382 120.300 0.091 0.000 2.345 472 Y HA 0.470 5.018 4.550 -0.002 0.000 0.331 472 Y C -1.404 174.608 175.900 0.186 0.000 0.959 472 Y CA -0.782 57.408 58.100 0.150 0.000 1.204 472 Y CB 0.911 39.491 38.460 0.200 0.000 1.135 472 Y HN 0.373 nan 8.280 nan 0.000 0.477 473 V N 8.900 128.635 119.914 -0.300 0.000 2.370 473 V HA 0.456 4.575 4.120 -0.002 0.000 0.283 473 V C -0.555 175.253 176.094 -0.478 0.000 1.023 473 V CA -0.548 61.532 62.300 -0.367 0.000 0.857 473 V CB 0.220 31.836 31.823 -0.344 0.000 0.985 473 V HN 0.646 nan 8.190 nan 0.000 0.443 474 F N 2.204 121.845 119.950 -0.514 0.000 2.650 474 F HA 0.888 5.414 4.527 -0.002 0.000 0.320 474 F C -0.448 175.249 175.800 -0.172 0.000 1.091 474 F CA -1.153 56.612 58.000 -0.391 0.000 0.962 474 F CB 2.094 40.873 39.000 -0.368 0.000 1.363 474 F HN 0.301 nan 8.300 nan 0.000 0.482 475 S N 1.226 116.940 115.700 0.023 0.000 2.647 475 S HA 0.718 5.187 4.470 -0.002 0.000 0.300 475 S C -0.366 174.340 174.600 0.176 0.000 1.129 475 S CA 0.306 58.490 58.200 -0.027 0.000 1.029 475 S CB 0.480 63.666 63.200 -0.022 0.000 1.007 475 S HN 2.309 nan 8.310 nan 0.000 0.484 476 G N 4.073 112.981 108.800 0.181 0.000 2.781 476 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.683 476 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.683 476 G C -1.329 173.741 174.900 0.283 0.000 1.390 476 G CA -0.593 44.627 45.100 0.198 0.000 0.850 476 G HN 0.699 nan 8.290 nan 0.000 0.557 477 D N 1.386 121.893 120.400 0.179 0.000 2.283 477 D HA 0.595 5.234 4.640 -0.002 0.000 0.248 477 D C -1.491 174.854 176.300 0.074 0.000 1.072 477 D CA -0.574 53.504 54.000 0.129 0.000 0.929 477 D CB 1.167 42.028 40.800 0.100 0.000 1.182 477 D HN 0.335 nan 8.370 nan 0.000 0.433 478 P HA 0.252 nan 4.420 nan 0.000 0.277 478 P C -0.701 176.609 177.300 0.018 0.000 1.271 478 P CA -0.643 62.457 63.100 0.001 0.000 0.795 478 P CB 1.072 32.734 31.700 -0.064 0.000 1.101 479 L N 1.913 123.152 121.223 0.026 0.000 2.372 479 L HA 0.233 4.572 4.340 -0.002 0.000 0.273 479 L C 1.345 178.242 176.870 0.045 0.000 0.989 479 L CA -0.471 54.391 54.840 0.037 0.000 0.841 479 L CB 1.645 43.731 42.059 0.045 0.000 1.225 479 L HN 0.531 nan 8.230 nan 0.000 0.414 480 K N 3.652 124.076 120.400 0.040 0.000 2.116 480 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 480 K C 0.598 177.247 176.600 0.080 0.000 1.052 480 K CA 0.433 56.751 56.287 0.050 0.000 0.952 480 K CB 0.178 32.694 32.500 0.028 0.000 0.729 480 K HN 0.491 nan 8.250 nan 0.000 0.446 481 N N 3.047 121.789 118.700 0.070 0.000 2.416 481 N HA -0.070 4.669 4.740 -0.002 0.000 0.271 481 N C -0.911 174.674 175.510 0.125 0.000 1.245 481 N CA 0.336 53.436 53.050 0.083 0.000 0.940 481 N CB 0.769 39.288 38.487 0.053 0.000 1.175 481 N HN 0.353 nan 8.380 nan 0.000 0.483 482 D N 1.784 122.307 120.400 0.206 0.000 2.696 482 D HA 0.059 4.697 4.640 -0.002 0.000 0.269 482 D C 0.414 176.945 176.300 0.386 0.000 1.319 482 D CA -0.140 54.025 54.000 0.275 0.000 0.826 482 D CB -0.219 40.775 40.800 0.324 0.000 1.086 482 D HN 0.487 nan 8.370 nan 0.000 0.481 483 E N 0.667 121.017 120.200 0.250 0.000 2.265 483 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 483 E C 0.845 177.580 176.600 0.225 0.000 0.996 483 E CA 1.319 57.842 56.400 0.204 0.000 0.832 483 E CB 0.190 29.924 29.700 0.058 0.000 0.756 483 E HN 0.449 nan 8.360 nan 0.000 0.491 484 D N -0.638 119.854 120.400 0.153 0.000 2.340 484 D HA -0.102 4.536 4.640 -0.002 0.000 0.220 484 D C 0.582 176.901 176.300 0.031 0.000 1.039 484 D CA 0.112 54.159 54.000 0.077 0.000 0.866 484 D CB -0.315 40.495 40.800 0.018 0.000 0.913 484 D HN 0.044 nan 8.370 nan 0.000 0.523 485 H N 0.953 119.981 119.070 -0.070 0.000 2.886 485 H HA 0.327 4.882 4.556 -0.002 0.000 0.329 485 H C 1.137 176.271 175.328 -0.323 0.000 1.044 485 H CA 0.556 56.400 56.048 -0.341 0.000 1.456 485 H CB 1.673 30.964 29.762 -0.785 0.000 1.464 485 H HN 0.059 nan 8.280 nan 0.000 0.573 486 A N 4.899 127.655 122.820 -0.106 0.000 2.024 486 A HA -0.253 4.066 4.320 -0.002 0.000 0.220 486 A C 1.934 179.536 177.584 0.030 0.000 1.164 486 A CA 1.694 53.702 52.037 -0.048 0.000 0.643 486 A CB -0.832 18.081 19.000 -0.145 0.000 0.806 486 A HN 0.964 nan 8.150 nan 0.000 0.451 487 H N -2.844 116.252 119.070 0.044 0.000 2.426 487 H HA -0.197 4.358 4.556 -0.002 0.000 0.298 487 H C 1.711 176.837 175.328 -0.337 0.000 1.107 487 H CA 1.425 57.274 56.048 -0.331 0.000 1.298 487 H CB -1.132 28.207 29.762 -0.705 0.000 1.377 487 H HN 0.716 nan 8.280 nan 0.000 0.519 488 W N 1.145 122.625 121.300 0.301 0.000 2.381 488 W HA -0.084 4.575 4.660 -0.002 0.000 0.301 488 W C 2.553 179.105 176.519 0.056 0.000 1.205 488 W CA 1.288 58.718 57.345 0.143 0.000 1.285 488 W CB -0.336 29.203 29.460 0.131 0.000 1.133 488 W HN 0.147 nan 8.180 nan 0.000 0.521 489 T N 0.285 114.980 114.554 0.236 0.000 2.737 489 T HA -0.187 4.162 4.350 -0.002 0.000 0.265 489 T C 1.373 176.000 174.700 -0.121 0.000 1.038 489 T CA 1.622 63.765 62.100 0.071 0.000 1.144 489 T CB -0.340 68.567 68.868 0.065 0.000 0.866 489 T HN 0.206 nan 8.240 nan 0.000 0.434 490 E N 0.970 121.134 120.200 -0.060 0.000 2.110 490 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 490 E C 2.549 179.103 176.600 -0.078 0.000 0.988 490 E CA 0.903 57.252 56.400 -0.087 0.000 0.804 490 E CB -0.210 29.480 29.700 -0.016 0.000 0.745 490 E HN 0.464 nan 8.360 nan 0.000 0.458 491 A N 1.533 124.332 122.820 -0.034 0.000 1.908 491 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 491 A C 2.088 179.681 177.584 0.015 0.000 1.181 491 A CA 1.834 53.864 52.037 -0.010 0.000 0.627 491 A CB -0.302 18.715 19.000 0.029 0.000 0.818 491 A HN -0.007 nan 8.150 nan 0.000 0.445 492 K N -0.542 119.873 120.400 0.025 0.000 2.103 492 K HA 0.066 4.385 4.320 -0.002 0.000 0.204 492 K C 1.917 178.509 176.600 -0.014 0.000 1.052 492 K CA 1.506 57.839 56.287 0.076 0.000 0.945 492 K CB -0.408 32.227 32.500 0.225 0.000 0.722 492 K HN 0.507 nan 8.250 nan 0.000 0.443 493 M N -0.062 119.315 119.600 -0.372 0.000 2.108 493 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 493 M C 1.831 178.116 176.300 -0.025 0.000 1.066 493 M CA 1.567 56.559 55.300 -0.512 0.000 1.107 493 M CB -0.307 31.857 32.600 -0.727 0.000 1.356 493 M HN 0.091 nan 8.290 nan 0.000 0.406 494 L N -0.817 120.457 121.223 0.084 0.000 2.023 494 L HA -0.185 4.154 4.340 -0.002 0.000 0.205 494 L C 2.408 179.338 176.870 0.099 0.000 1.073 494 L CA 0.662 55.598 54.840 0.160 0.000 0.745 494 L CB -0.705 41.378 42.059 0.040 0.000 0.900 494 L HN 0.254 nan 8.230 nan 0.000 0.435 495 L N -0.042 121.213 121.223 0.054 0.000 2.141 495 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 495 L C 1.818 178.697 176.870 0.016 0.000 1.094 495 L CA 1.701 56.566 54.840 0.041 0.000 0.763 495 L CB -0.660 41.433 42.059 0.056 0.000 0.908 495 L HN 0.183 nan 8.230 nan 0.000 0.437 496 D N -0.445 119.978 120.400 0.039 0.000 2.350 496 D HA -0.094 4.545 4.640 -0.002 0.000 0.216 496 D C 1.052 177.334 176.300 -0.029 0.000 0.968 496 D CA 0.715 54.719 54.000 0.006 0.000 0.894 496 D CB -0.068 40.782 40.800 0.084 0.000 0.909 496 D HN 0.456 nan 8.370 nan 0.000 0.520 497 N N -0.197 118.530 118.700 0.044 0.000 2.200 497 N HA 0.147 4.886 4.740 -0.002 0.000 0.224 497 N C -0.035 175.567 175.510 0.153 0.000 1.179 497 N CA -0.064 53.072 53.050 0.144 0.000 0.877 497 N CB 1.731 40.390 38.487 0.287 0.000 1.072 497 N HN 0.173 nan 8.380 nan 0.000 0.519 498 I N 0.680 121.249 120.570 -0.002 0.000 2.460 498 I HA 0.308 4.477 4.170 -0.002 0.000 0.298 498 I C -0.945 175.123 176.117 -0.081 0.000 0.989 498 I CA -0.698 60.633 61.300 0.052 0.000 1.173 498 I CB 1.076 39.087 38.000 0.017 0.000 1.338 498 I HN -0.133 nan 8.210 nan 0.000 0.456 499 Y N 2.063 122.424 120.300 0.103 0.000 2.499 499 Y HA 0.404 4.953 4.550 -0.002 0.000 0.347 499 Y C 0.553 176.572 175.900 0.199 0.000 0.987 499 Y CA -0.978 57.193 58.100 0.119 0.000 1.044 499 Y CB 2.055 40.559 38.460 0.073 0.000 1.245 499 Y HN 0.549 nan 8.280 nan 0.000 0.461 500 T N -1.170 113.558 114.554 0.289 0.000 2.849 500 T HA 0.235 4.584 4.350 -0.002 0.000 0.284 500 T C -2.044 172.774 174.700 0.197 0.000 1.004 500 T CA -1.859 60.381 62.100 0.234 0.000 1.021 500 T CB 1.282 70.186 68.868 0.060 0.000 1.013 500 T HN 0.337 nan 8.240 nan 0.000 0.527 501 P HA -0.065 nan 4.420 nan 0.000 0.218 501 P C 0.917 178.262 177.300 0.075 0.000 1.146 501 P CA 0.977 64.135 63.100 0.096 0.000 0.813 501 P CB -0.014 31.731 31.700 0.075 0.000 0.778 502 E N -1.819 118.423 120.200 0.070 0.000 2.482 502 E HA 0.166 4.514 4.350 -0.002 0.000 0.196 502 E C 1.573 178.216 176.600 0.072 0.000 1.047 502 E CA 0.901 57.333 56.400 0.053 0.000 0.869 502 E CB -0.763 28.958 29.700 0.034 0.000 0.836 502 E HN 0.242 nan 8.360 nan 0.000 0.520 503 G N 0.161 109.031 108.800 0.118 0.000 2.201 503 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.212 503 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.212 503 G C 0.258 175.290 174.900 0.221 0.000 0.994 503 G CA -0.160 45.047 45.100 0.179 0.000 0.644 503 G HN 0.232 nan 8.290 nan 0.000 0.508 504 I N 2.061 122.705 120.570 0.122 0.000 2.556 504 I HA 0.279 4.448 4.170 -0.002 0.000 0.284 504 I C 0.901 177.011 176.117 -0.011 0.000 1.114 504 I CA -0.140 61.188 61.300 0.047 0.000 1.418 504 I CB 0.755 38.763 38.000 0.013 0.000 1.394 504 I HN 0.024 nan 8.210 nan 0.000 0.552 505 I N 8.277 128.784 120.570 -0.106 0.000 2.352 505 I HA 0.236 4.405 4.170 -0.002 0.000 0.290 505 I C -1.983 174.082 176.117 -0.086 0.000 1.036 505 I CA -1.779 59.395 61.300 -0.209 0.000 1.336 505 I CB 0.514 38.321 38.000 -0.322 0.000 1.407 505 I HN 0.304 nan 8.210 nan 0.000 0.497 506 P HA 0.057 nan 4.420 nan 0.000 0.270 506 P C -0.241 177.065 177.300 0.011 0.000 1.223 506 P CA -0.212 62.886 63.100 -0.003 0.000 0.785 506 P CB 0.601 32.335 31.700 0.055 0.000 0.923 507 T N 1.185 115.755 114.554 0.027 0.000 2.943 507 T HA 0.441 4.790 4.350 -0.002 0.000 0.284 507 T C 0.079 174.830 174.700 0.085 0.000 1.015 507 T CA -0.825 61.299 62.100 0.041 0.000 1.042 507 T CB 0.091 68.974 68.868 0.025 0.000 1.055 507 T HN 0.130 nan 8.240 nan 0.000 0.500 508 L N 3.436 124.712 121.223 0.089 0.000 2.506 508 L HA 0.225 4.564 4.340 -0.002 0.000 0.281 508 L C 0.596 177.579 176.870 0.188 0.000 1.228 508 L CA -0.566 54.355 54.840 0.135 0.000 0.850 508 L CB 0.050 42.169 42.059 0.101 0.000 1.110 508 L HN 0.623 nan 8.230 nan 0.000 0.496 509 F N 1.825 121.826 119.950 0.085 0.000 2.607 509 F HA 0.103 4.629 4.527 -0.002 0.000 0.374 509 F C 1.412 177.250 175.800 0.063 0.000 1.104 509 F CA -0.012 58.052 58.000 0.107 0.000 1.296 509 F CB 0.555 39.663 39.000 0.179 0.000 1.085 509 F HN 0.609 nan 8.300 nan 0.000 0.584 510 G N 5.847 114.399 108.800 -0.413 0.000 2.833 510 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.226 510 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.226 510 G C -0.784 173.849 174.900 -0.445 0.000 1.228 510 G CA 1.129 45.965 45.100 -0.441 0.000 0.779 510 G HN 0.639 nan 8.290 nan 0.000 0.651 511 P HA 0.036 nan 4.420 nan 0.000 0.226 511 P C 1.138 178.269 177.300 -0.281 0.000 1.146 511 P CA 1.157 64.032 63.100 -0.375 0.000 0.773 511 P CB 0.059 31.547 31.700 -0.354 0.000 0.772 512 E N -1.508 118.539 120.200 -0.255 0.000 2.501 512 E HA 0.110 4.459 4.350 -0.002 0.000 0.201 512 E C 0.413 176.886 176.600 -0.211 0.000 1.016 512 E CA -0.202 56.079 56.400 -0.198 0.000 0.920 512 E CB 0.265 30.009 29.700 0.075 0.000 1.023 512 E HN 0.287 nan 8.360 nan 0.000 0.474 513 R N 1.521 121.910 120.500 -0.184 0.000 2.459 513 R HA 0.115 4.454 4.340 -0.002 0.000 0.281 513 R C 0.006 176.198 176.300 -0.179 0.000 1.050 513 R CA -0.326 55.692 56.100 -0.137 0.000 1.055 513 R CB 0.582 30.823 30.300 -0.098 0.000 1.045 513 R HN -0.014 nan 8.270 nan 0.000 0.495 514 E N 1.573 121.689 120.200 -0.139 0.000 2.389 514 E HA -0.223 4.126 4.350 -0.002 0.000 0.243 514 E C 0.044 176.515 176.600 -0.215 0.000 1.154 514 E CA 0.645 56.963 56.400 -0.136 0.000 0.723 514 E CB -0.704 28.933 29.700 -0.105 0.000 1.261 514 E HN 0.585 nan 8.360 nan 0.000 0.390 515 K N -0.586 119.611 120.400 -0.337 0.000 2.243 515 K HA 0.050 4.369 4.320 -0.002 0.000 0.201 515 K C 1.045 177.476 176.600 -0.281 0.000 1.051 515 K CA 0.892 56.852 56.287 -0.544 0.000 0.970 515 K CB 0.436 32.120 32.500 -1.360 0.000 0.755 515 K HN 0.248 nan 8.250 nan 0.000 0.465 516 T N 1.125 115.607 114.554 -0.119 0.000 2.883 516 T HA 0.279 4.628 4.350 -0.002 0.000 0.296 516 T C -1.038 173.661 174.700 -0.001 0.000 1.117 516 T CA -1.007 61.090 62.100 -0.006 0.000 1.006 516 T CB 1.835 70.759 68.868 0.093 0.000 1.191 516 T HN -0.162 nan 8.240 nan 0.000 0.508 517 Q N 1.021 120.827 119.800 0.009 0.000 2.286 517 Q HA 0.575 4.914 4.340 -0.002 0.000 0.265 517 Q C -0.063 175.946 176.000 0.015 0.000 1.080 517 Q CA -0.241 55.562 55.803 0.000 0.000 0.906 517 Q CB 0.249 28.986 28.738 -0.002 0.000 1.227 517 Q HN 0.798 nan 8.270 nan 0.000 0.409 518 A N 3.752 126.572 122.820 -0.000 0.000 2.956 518 A HA 0.275 4.594 4.320 -0.002 0.000 0.294 518 A C 0.001 177.547 177.584 -0.063 0.000 0.993 518 A CA -0.815 51.228 52.037 0.009 0.000 1.032 518 A CB -0.277 18.757 19.000 0.057 0.000 1.129 518 A HN 0.926 nan 8.150 nan 0.000 0.505 519 I N 0.794 121.308 120.570 -0.094 0.000 3.467 519 I HA -0.189 3.980 4.170 -0.002 0.000 0.340 519 I C -0.308 175.718 176.117 -0.152 0.000 1.165 519 I CA 0.757 61.985 61.300 -0.119 0.000 1.746 519 I CB 0.223 38.146 38.000 -0.128 0.000 1.220 519 I HN 0.423 nan 8.210 nan 0.000 0.433 520 D N 6.388 126.728 120.400 -0.099 0.000 2.424 520 D HA 0.137 4.776 4.640 -0.002 0.000 0.244 520 D C 1.097 177.334 176.300 -0.106 0.000 1.134 520 D CA 1.374 55.323 54.000 -0.085 0.000 0.881 520 D CB 1.096 41.865 40.800 -0.051 0.000 1.191 520 D HN 0.973 nan 8.370 nan 0.000 0.445 521 G N 3.327 112.067 108.800 -0.099 0.000 2.168 521 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.263 521 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.263 521 G C 0.923 175.729 174.900 -0.156 0.000 0.977 521 G CA 0.643 45.687 45.100 -0.094 0.000 0.659 521 G HN 0.677 nan 8.290 nan 0.000 0.533 522 E N -0.843 119.166 120.200 -0.318 0.000 2.265 522 E HA -0.006 4.343 4.350 -0.002 0.000 0.196 522 E C 1.124 177.378 176.600 -0.577 0.000 0.996 522 E CA 0.805 56.894 56.400 -0.518 0.000 0.832 522 E CB -0.110 29.099 29.700 -0.819 0.000 0.756 522 E HN 0.622 nan 8.360 nan 0.000 0.491 523 F N 0.213 120.089 119.950 -0.125 0.000 2.639 523 F HA 0.280 4.807 4.527 -0.002 0.000 0.302 523 F C 0.308 176.077 175.800 -0.052 0.000 1.097 523 F CA -0.331 57.545 58.000 -0.207 0.000 1.294 523 F CB 0.271 38.965 39.000 -0.510 0.000 1.027 523 F HN -0.345 nan 8.300 nan 0.000 0.550 524 R N 1.755 122.310 120.500 0.090 0.000 2.404 524 R HA 0.308 4.646 4.340 -0.002 0.000 0.315 524 R C -0.390 175.967 176.300 0.096 0.000 1.032 524 R CA 0.134 56.283 56.100 0.081 0.000 0.992 524 R CB 0.266 30.592 30.300 0.042 0.000 0.959 524 R HN 0.221 nan 8.270 nan 0.000 0.428 525 L N 2.231 123.512 121.223 0.097 0.000 2.344 525 L HA 0.669 5.008 4.340 -0.002 0.000 0.272 525 L C 0.752 177.671 176.870 0.081 0.000 1.035 525 L CA -0.720 54.149 54.840 0.049 0.000 0.807 525 L CB 1.402 43.450 42.059 -0.019 0.000 1.237 525 L HN 0.675 nan 8.230 nan 0.000 0.442 526 R N 0.950 121.477 120.500 0.044 0.000 2.807 526 R HA 0.777 5.116 4.340 -0.002 0.000 0.276 526 R C 0.420 176.735 176.300 0.025 0.000 0.979 526 R CA -0.047 56.081 56.100 0.046 0.000 0.928 526 R CB 0.838 31.159 30.300 0.035 0.000 1.191 526 R HN 0.988 nan 8.270 nan 0.000 0.471 527 G N 0.961 109.771 108.800 0.017 0.000 2.622 527 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.307 527 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.307 527 G C 1.115 176.024 174.900 0.015 0.000 1.226 527 G CA 1.500 46.604 45.100 0.007 0.000 0.997 527 G HN 1.585 nan 8.290 nan 0.000 0.551 528 E N 0.853 121.061 120.200 0.015 0.000 2.418 528 E HA -0.033 4.316 4.350 -0.002 0.000 0.197 528 E C 2.210 178.827 176.600 0.029 0.000 1.026 528 E CA 1.313 57.727 56.400 0.023 0.000 0.862 528 E CB -0.225 29.490 29.700 0.024 0.000 0.799 528 E HN 0.759 nan 8.360 nan 0.000 0.518 529 Q N 0.662 120.470 119.800 0.015 0.000 2.119 529 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 529 Q C 2.283 178.309 176.000 0.044 0.000 0.972 529 Q CA 1.155 56.955 55.803 -0.005 0.000 0.847 529 Q CB -0.158 28.547 28.738 -0.056 0.000 0.903 529 Q HN 0.265 nan 8.270 nan 0.000 0.433 530 R N 1.353 121.898 120.500 0.076 0.000 2.066 530 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 530 R C 2.120 178.517 176.300 0.162 0.000 1.131 530 R CA 1.350 57.547 56.100 0.161 0.000 0.955 530 R CB 0.054 30.442 30.300 0.147 0.000 0.851 530 R HN 0.028 nan 8.270 nan 0.000 0.432 531 K N -0.651 119.799 120.400 0.083 0.000 2.063 531 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 531 K C 1.887 178.512 176.600 0.041 0.000 1.048 531 K CA 2.123 58.436 56.287 0.043 0.000 0.928 531 K CB -0.036 32.478 32.500 0.024 0.000 0.713 531 K HN 0.212 nan 8.250 nan 0.000 0.442 532 T N 0.900 115.500 114.554 0.077 0.000 2.746 532 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 532 T C 1.372 176.150 174.700 0.129 0.000 1.039 532 T CA 1.257 63.421 62.100 0.105 0.000 1.142 532 T CB -0.379 68.554 68.868 0.109 0.000 0.866 532 T HN 0.218 nan 8.240 nan 0.000 0.444 533 F N 2.381 122.308 119.950 -0.040 0.000 2.063 533 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 533 F C 2.224 177.999 175.800 -0.042 0.000 1.109 533 F CA 0.909 58.877 58.000 -0.053 0.000 1.212 533 F CB -1.009 37.970 39.000 -0.035 0.000 0.973 533 F HN -0.042 nan 8.300 nan 0.000 0.480 534 V N 0.543 120.354 119.914 -0.173 0.000 2.295 534 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 534 V C 2.360 178.312 176.094 -0.236 0.000 1.049 534 V CA 2.214 64.335 62.300 -0.299 0.000 1.024 534 V CB -0.854 30.863 31.823 -0.177 0.000 0.648 534 V HN 0.331 nan 8.190 nan 0.000 0.447 535 E N 0.086 120.166 120.200 -0.200 0.000 2.070 535 E HA -0.261 4.088 4.350 -0.002 0.000 0.197 535 E C 2.226 178.621 176.600 -0.342 0.000 1.004 535 E CA 1.634 57.816 56.400 -0.365 0.000 0.805 535 E CB -0.298 29.102 29.700 -0.501 0.000 0.744 535 E HN 0.497 nan 8.360 nan 0.000 0.451 536 L N 0.040 121.235 121.223 -0.046 0.000 2.083 536 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 536 L C 2.534 179.440 176.870 0.060 0.000 1.083 536 L CA 1.017 55.983 54.840 0.211 0.000 0.752 536 L CB -0.229 41.969 42.059 0.231 0.000 0.899 536 L HN 0.239 nan 8.230 nan 0.000 0.433 537 M N -1.571 117.970 119.600 -0.098 0.000 2.160 537 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 537 M C 2.417 178.661 176.300 -0.092 0.000 1.073 537 M CA 1.352 56.573 55.300 -0.131 0.000 1.142 537 M CB -0.204 32.233 32.600 -0.272 0.000 1.358 537 M HN 0.075 nan 8.290 nan 0.000 0.422 538 R N 0.349 120.774 120.500 -0.126 0.000 2.075 538 R HA 0.040 4.379 4.340 -0.002 0.000 0.226 538 R C 2.106 178.373 176.300 -0.055 0.000 1.114 538 R CA 1.312 57.352 56.100 -0.100 0.000 0.972 538 R CB -0.376 29.846 30.300 -0.130 0.000 0.869 538 R HN 0.441 nan 8.270 nan 0.000 0.437 539 R N -1.293 119.157 120.500 -0.083 0.000 2.146 539 R HA 0.164 4.503 4.340 -0.002 0.000 0.206 539 R C 2.163 178.608 176.300 0.241 0.000 1.049 539 R CA 0.848 56.952 56.100 0.007 0.000 1.029 539 R CB -0.234 29.963 30.300 -0.172 0.000 0.949 539 R HN 0.181 nan 8.270 nan 0.000 0.471 540 G N 0.914 109.921 108.800 0.347 0.000 2.572 540 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.216 540 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.216 540 G C -0.124 174.914 174.900 0.230 0.000 1.133 540 G CA 0.225 45.672 45.100 0.578 0.000 0.791 540 G HN 0.192 nan 8.290 nan 0.000 0.538 541 D N -0.784 119.690 120.400 0.123 0.000 2.911 541 D HA -0.140 4.499 4.640 -0.002 0.000 0.227 541 D C 0.410 176.712 176.300 0.003 0.000 1.164 541 D CA 0.659 54.692 54.000 0.054 0.000 0.782 541 D CB -1.469 39.380 40.800 0.082 0.000 1.094 541 D HN 0.327 nan 8.370 nan 0.000 0.425 542 L N -0.261 120.948 121.223 -0.025 0.000 2.357 542 L HA 0.426 4.765 4.340 -0.002 0.000 0.273 542 L C -1.714 175.135 176.870 -0.036 0.000 1.080 542 L CA -1.825 52.981 54.840 -0.057 0.000 0.803 542 L CB 0.557 42.569 42.059 -0.079 0.000 1.174 542 L HN -0.309 nan 8.230 nan 0.000 0.443 543 P HA -0.012 nan 4.420 nan 0.000 0.269 543 P C 0.922 178.249 177.300 0.044 0.000 1.217 543 P CA -0.336 62.767 63.100 0.004 0.000 0.783 543 P CB 0.614 32.327 31.700 0.022 0.000 0.898 544 V N 0.342 120.288 119.914 0.053 0.000 2.255 544 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 544 V C 1.930 178.148 176.094 0.208 0.000 1.051 544 V CA 1.999 64.368 62.300 0.116 0.000 1.018 544 V CB -1.501 30.369 31.823 0.079 0.000 0.641 544 V HN 0.713 nan 8.190 nan 0.000 0.445 545 W N 0.427 121.714 121.300 -0.023 0.000 2.333 545 W HA -0.249 4.410 4.660 -0.002 0.000 0.316 545 W C 2.252 178.738 176.519 -0.056 0.000 1.215 545 W CA 2.017 59.331 57.345 -0.052 0.000 1.278 545 W CB -0.435 28.979 29.460 -0.077 0.000 1.154 545 W HN 0.200 nan 8.180 nan 0.000 0.486 546 L N 0.912 122.220 121.223 0.143 0.000 2.046 546 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 546 L C 2.480 179.138 176.870 -0.354 0.000 1.077 546 L CA 2.674 57.420 54.840 -0.157 0.000 0.747 546 L CB -1.233 40.893 42.059 0.112 0.000 0.896 546 L HN -0.043 nan 8.230 nan 0.000 0.432 547 S N -1.524 114.112 115.700 -0.107 0.000 2.368 547 S HA -0.251 4.218 4.470 -0.002 0.000 0.225 547 S C 1.846 176.419 174.600 -0.044 0.000 1.030 547 S CA 1.535 59.725 58.200 -0.015 0.000 0.999 547 S CB -0.730 62.546 63.200 0.127 0.000 0.844 547 S HN 0.626 nan 8.310 nan 0.000 0.459 548 Y N 2.743 122.929 120.300 -0.190 0.000 2.145 548 Y HA -0.148 4.401 4.550 -0.002 0.000 0.286 548 Y C 2.139 177.606 175.900 -0.721 0.000 1.145 548 Y CA 1.520 59.278 58.100 -0.570 0.000 1.148 548 Y CB -0.214 37.848 38.460 -0.664 0.000 0.981 548 Y HN -0.026 nan 8.280 nan 0.000 0.507 549 K N -0.156 119.622 120.400 -1.037 0.000 2.032 549 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 549 K C 2.155 177.726 176.600 -1.714 0.000 1.048 549 K CA 1.626 57.003 56.287 -1.516 0.000 0.927 549 K CB -0.984 30.268 32.500 -2.081 0.000 0.712 549 K HN 0.328 nan 8.250 nan 0.000 0.441 550 V N 1.400 120.442 119.914 -1.453 0.000 2.270 550 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 550 V C 2.522 178.211 176.094 -0.676 0.000 1.043 550 V CA 1.989 63.582 62.300 -1.178 0.000 1.014 550 V CB -0.835 30.361 31.823 -1.044 0.000 0.645 550 V HN 0.302 nan 8.190 nan 0.000 0.447 551 A N 0.829 123.325 122.820 -0.539 0.000 1.902 551 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 551 A C 2.516 179.848 177.584 -0.420 0.000 1.181 551 A CA 2.219 54.052 52.037 -0.340 0.000 0.623 551 A CB -0.803 18.079 19.000 -0.196 0.000 0.818 551 A HN 0.686 nan 8.150 nan 0.000 0.443 552 S N -0.132 115.148 115.700 -0.700 0.000 2.474 552 S HA 0.168 4.637 4.470 -0.002 0.000 0.235 552 S C 1.744 176.122 174.600 -0.370 0.000 0.997 552 S CA 0.997 58.819 58.200 -0.631 0.000 0.949 552 S CB -0.430 62.146 63.200 -1.039 0.000 0.766 552 S HN 0.874 nan 8.310 nan 0.000 0.517 553 A N 0.868 123.477 122.820 -0.353 0.000 2.235 553 A HA 0.525 4.844 4.320 -0.002 0.000 0.208 553 A C 1.776 179.325 177.584 -0.059 0.000 1.172 553 A CA 0.556 52.520 52.037 -0.120 0.000 0.786 553 A CB -1.261 17.765 19.000 0.044 0.000 0.804 553 A HN 1.545 nan 8.150 nan 0.000 0.479 554 G N -0.983 107.755 108.800 -0.103 0.000 2.136 554 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.242 554 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.242 554 G C 0.058 174.955 174.900 -0.006 0.000 0.989 554 G CA 0.285 45.358 45.100 -0.045 0.000 0.682 554 G HN 0.475 nan 8.290 nan 0.000 0.522 555 I N 1.771 122.331 120.570 -0.017 0.000 2.395 555 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 555 I C 0.907 177.057 176.117 0.056 0.000 1.023 555 I CA -0.385 60.941 61.300 0.044 0.000 1.350 555 I CB 1.428 39.463 38.000 0.058 0.000 1.409 555 I HN 0.102 nan 8.210 nan 0.000 0.507 556 S N 4.324 120.080 115.700 0.094 0.000 2.617 556 S HA 0.061 4.529 4.470 -0.002 0.000 0.269 556 S C 0.719 175.426 174.600 0.179 0.000 1.292 556 S CA -0.493 57.780 58.200 0.122 0.000 1.010 556 S CB 0.797 64.058 63.200 0.102 0.000 0.944 556 S HN 0.600 nan 8.310 nan 0.000 0.536 557 Y N 2.164 122.524 120.300 0.100 0.000 2.114 557 Y HA -0.173 4.376 4.550 -0.002 0.000 0.282 557 Y C 1.724 177.698 175.900 0.123 0.000 1.165 557 Y CA 1.800 59.985 58.100 0.142 0.000 1.148 557 Y CB 0.021 38.552 38.460 0.117 0.000 0.972 557 Y HN 0.432 nan 8.280 nan 0.000 0.504 558 K N 0.536 120.883 120.400 -0.089 0.000 2.444 558 K HA -0.008 4.311 4.320 -0.002 0.000 0.193 558 K C -0.259 176.264 176.600 -0.129 0.000 1.024 558 K CA 0.390 56.543 56.287 -0.222 0.000 1.077 558 K CB -0.297 32.157 32.500 -0.076 0.000 0.833 558 K HN 0.310 nan 8.250 nan 0.000 0.517 559 D N 1.438 121.829 120.400 -0.015 0.000 2.393 559 D HA 0.055 4.694 4.640 -0.002 0.000 0.232 559 D C 0.512 176.880 176.300 0.114 0.000 1.192 559 D CA -0.092 53.942 54.000 0.056 0.000 0.882 559 D CB 0.595 41.463 40.800 0.114 0.000 1.038 559 D HN -0.210 nan 8.370 nan 0.000 0.499 560 R N 3.022 123.511 120.500 -0.019 0.000 2.393 560 R HA 0.082 4.421 4.340 -0.002 0.000 0.244 560 R C 0.934 177.103 176.300 -0.218 0.000 0.920 560 R CA -0.167 55.816 56.100 -0.194 0.000 1.076 560 R CB 0.323 30.415 30.300 -0.347 0.000 1.119 560 R HN 0.485 nan 8.270 nan 0.000 0.524 561 E N 0.645 120.880 120.200 0.059 0.000 2.204 561 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 561 E C 1.671 178.306 176.600 0.058 0.000 0.990 561 E CA 0.745 57.237 56.400 0.154 0.000 0.821 561 E CB -0.080 29.723 29.700 0.173 0.000 0.750 561 E HN 0.501 nan 8.360 nan 0.000 0.477 562 W N -0.248 121.065 121.300 0.022 0.000 2.421 562 W HA -0.144 4.515 4.660 -0.002 0.000 0.270 562 W C 1.439 177.907 176.519 -0.085 0.000 1.233 562 W CA 0.347 57.706 57.345 0.023 0.000 1.226 562 W CB -1.450 28.153 29.460 0.238 0.000 1.121 562 W HN -0.021 nan 8.180 nan 0.000 0.579 563 C N 0.650 119.312 119.300 -1.065 0.000 2.437 563 C HA -0.097 4.362 4.460 -0.002 0.000 0.283 563 C C 1.879 176.252 174.990 -1.028 0.000 1.424 563 C CA 0.704 58.914 59.018 -1.347 0.000 1.782 563 C CB -1.821 24.796 27.740 -1.872 0.000 1.833 563 C HN 0.294 nan 8.230 nan 0.000 0.532 564 F N -0.634 119.219 119.950 -0.162 0.000 2.767 564 F HA 0.140 4.666 4.527 -0.002 0.000 0.323 564 F C 1.911 177.668 175.800 -0.072 0.000 1.091 564 F CA 0.375 58.303 58.000 -0.119 0.000 1.192 564 F CB -0.807 38.110 39.000 -0.139 0.000 1.056 564 F HN 0.095 nan 8.300 nan 0.000 0.571 565 T N -2.286 112.305 114.554 0.061 0.000 3.092 565 T HA 0.403 4.752 4.350 -0.002 0.000 0.258 565 T C 1.120 175.806 174.700 -0.023 0.000 1.031 565 T CA 0.054 62.174 62.100 0.033 0.000 0.925 565 T CB -0.275 68.617 68.868 0.039 0.000 1.036 565 T HN 0.109 nan 8.240 nan 0.000 0.544 566 G N 2.045 110.827 108.800 -0.031 0.000 2.699 566 G HA2 0.392 4.351 3.960 -0.002 0.000 0.246 566 G HA3 0.392 4.351 3.960 -0.002 0.000 0.246 566 G C 0.051 174.930 174.900 -0.035 0.000 1.219 566 G CA -0.736 44.331 45.100 -0.055 0.000 0.866 566 G HN 0.738 nan 8.290 nan 0.000 0.572 567 E N -0.084 120.093 120.200 -0.038 0.000 2.410 567 E HA 0.101 4.450 4.350 -0.002 0.000 0.255 567 E C 1.397 177.990 176.600 -0.012 0.000 1.194 567 E CA -0.588 55.799 56.400 -0.022 0.000 0.955 567 E CB 1.004 30.694 29.700 -0.018 0.000 0.988 567 E HN 0.501 nan 8.360 nan 0.000 0.461 568 R N 0.812 121.306 120.500 -0.010 0.000 2.134 568 R HA -0.236 4.102 4.340 -0.002 0.000 0.248 568 R C 1.475 177.769 176.300 -0.010 0.000 1.143 568 R CA 2.367 58.461 56.100 -0.010 0.000 0.957 568 R CB -0.274 30.021 30.300 -0.008 0.000 0.867 568 R HN 0.582 nan 8.270 nan 0.000 0.441 569 N N 0.554 119.251 118.700 -0.006 0.000 2.520 569 N HA -0.094 4.645 4.740 -0.002 0.000 0.185 569 N C 0.374 175.878 175.510 -0.010 0.000 1.068 569 N CA 0.801 53.848 53.050 -0.005 0.000 0.911 569 N CB -0.194 38.296 38.487 0.005 0.000 0.961 569 N HN 0.291 nan 8.380 nan 0.000 0.446 570 N N 0.433 119.129 118.700 -0.007 0.000 2.336 570 N HA -0.037 4.702 4.740 -0.002 0.000 0.189 570 N C 0.164 175.655 175.510 -0.032 0.000 1.113 570 N CA 0.018 53.066 53.050 -0.004 0.000 0.858 570 N CB -0.006 38.498 38.487 0.028 0.000 0.970 570 N HN 0.254 nan 8.380 nan 0.000 0.471 571 Q N 1.394 121.172 119.800 -0.037 0.000 2.274 571 Q HA 0.042 4.381 4.340 -0.002 0.000 0.280 571 Q C -0.396 175.550 176.000 -0.090 0.000 1.047 571 Q CA 0.259 56.036 55.803 -0.043 0.000 0.907 571 Q CB 0.252 28.971 28.738 -0.031 0.000 1.171 571 Q HN 0.075 nan 8.270 nan 0.000 0.381 572 I N 5.109 125.625 120.570 -0.089 0.000 2.428 572 I HA 0.195 4.364 4.170 -0.002 0.000 0.289 572 I C -0.352 175.721 176.117 -0.073 0.000 1.019 572 I CA -0.594 60.619 61.300 -0.145 0.000 1.351 572 I CB 0.449 38.394 38.000 -0.093 0.000 1.412 572 I HN 0.563 nan 8.210 nan 0.000 0.513 573 L N 5.638 126.811 121.223 -0.082 0.000 2.346 573 L HA 0.484 4.823 4.340 -0.002 0.000 0.276 573 L C 0.050 176.923 176.870 0.004 0.000 1.006 573 L CA -0.548 54.276 54.840 -0.027 0.000 0.817 573 L CB 1.385 43.428 42.059 -0.027 0.000 1.272 573 L HN 0.627 nan 8.230 nan 0.000 0.421 574 E N 2.856 123.073 120.200 0.028 0.000 2.260 574 E HA 0.301 4.650 4.350 -0.002 0.000 0.266 574 E C -0.789 175.836 176.600 0.042 0.000 0.887 574 E CA -0.364 56.065 56.400 0.049 0.000 0.777 574 E CB 0.966 30.707 29.700 0.067 0.000 1.205 574 E HN 0.540 nan 8.360 nan 0.000 0.414 575 E N 3.692 123.916 120.200 0.039 0.000 2.360 575 E HA -0.262 4.087 4.350 -0.002 0.000 0.238 575 E C -0.512 176.104 176.600 0.026 0.000 1.186 575 E CA 1.034 57.454 56.400 0.032 0.000 0.719 575 E CB -1.540 28.180 29.700 0.033 0.000 1.236 575 E HN 0.862 nan 8.360 nan 0.000 0.386 576 N N -2.192 116.522 118.700 0.022 0.000 2.753 576 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 576 N C 0.005 175.523 175.510 0.014 0.000 1.097 576 N CA 1.835 54.895 53.050 0.016 0.000 0.786 576 N CB -1.106 37.390 38.487 0.015 0.000 1.137 576 N HN 0.430 nan 8.380 nan 0.000 0.566 577 M N 0.471 120.082 119.600 0.019 0.000 2.535 577 M HA 0.259 4.738 4.480 -0.002 0.000 0.314 577 M C 0.139 176.448 176.300 0.015 0.000 1.153 577 M CA -0.543 54.769 55.300 0.019 0.000 0.924 577 M CB 2.203 34.822 32.600 0.030 0.000 1.710 577 M HN -0.108 nan 8.290 nan 0.000 0.451 578 E N 1.707 121.911 120.200 0.007 0.000 2.351 578 E HA 0.140 4.489 4.350 -0.002 0.000 0.266 578 E C -0.791 175.814 176.600 0.008 0.000 1.031 578 E CA -0.221 56.178 56.400 -0.002 0.000 0.911 578 E CB 0.721 30.413 29.700 -0.014 0.000 0.986 578 E HN 0.328 nan 8.360 nan 0.000 0.446 579 V N 4.879 124.801 119.914 0.013 0.000 2.529 579 V HA -0.033 4.085 4.120 -0.002 0.000 0.292 579 V C 0.559 176.649 176.094 -0.006 0.000 1.028 579 V CA 0.434 62.753 62.300 0.033 0.000 1.074 579 V CB 0.463 32.318 31.823 0.052 0.000 0.958 579 V HN 0.601 nan 8.190 nan 0.000 0.481 580 E N 4.127 124.315 120.200 -0.020 0.000 2.207 580 E HA 0.608 4.957 4.350 -0.002 0.000 0.270 580 E C -1.043 175.446 176.600 -0.184 0.000 0.927 580 E CA -0.749 55.523 56.400 -0.214 0.000 0.799 580 E CB 2.986 32.437 29.700 -0.415 0.000 1.172 580 E HN 0.449 nan 8.360 nan 0.000 0.404 581 I N 1.397 121.767 120.570 -0.334 0.000 2.498 581 I HA 0.250 4.419 4.170 -0.002 0.000 0.290 581 I C -0.766 175.145 176.117 -0.344 0.000 1.032 581 I CA -0.417 60.815 61.300 -0.113 0.000 1.073 581 I CB 1.482 39.526 38.000 0.074 0.000 1.251 581 I HN 0.259 nan 8.210 nan 0.000 0.426 582 W N 6.090 127.353 121.300 -0.062 0.000 2.314 582 W HA 0.325 4.984 4.660 -0.002 0.000 0.310 582 W C 0.361 176.831 176.519 -0.081 0.000 1.075 582 W CA -0.637 56.659 57.345 -0.082 0.000 1.253 582 W CB 1.814 31.239 29.460 -0.057 0.000 1.238 582 W HN 0.437 nan 8.180 nan 0.000 0.440 583 T N -0.176 114.377 114.554 -0.002 0.000 2.849 583 T HA 0.242 4.591 4.350 -0.002 0.000 0.284 583 T C 1.436 176.142 174.700 0.010 0.000 1.004 583 T CA -0.359 61.725 62.100 -0.027 0.000 1.021 583 T CB 1.672 70.466 68.868 -0.124 0.000 1.013 583 T HN 0.411 nan 8.240 nan 0.000 0.527 584 R N 0.354 120.849 120.500 -0.008 0.000 2.133 584 R HA -0.146 4.193 4.340 -0.002 0.000 0.247 584 R C 2.101 178.397 176.300 -0.006 0.000 1.151 584 R CA 2.047 58.143 56.100 -0.007 0.000 0.971 584 R CB -0.287 29.999 30.300 -0.025 0.000 0.866 584 R HN 0.775 nan 8.270 nan 0.000 0.447 585 E N -1.389 118.799 120.200 -0.021 0.000 2.481 585 E HA 0.022 4.370 4.350 -0.002 0.000 0.195 585 E C 0.771 177.362 176.600 -0.015 0.000 1.047 585 E CA 0.499 56.885 56.400 -0.022 0.000 0.867 585 E CB 0.510 30.187 29.700 -0.037 0.000 0.858 585 E HN 0.555 nan 8.360 nan 0.000 0.513 586 G N 1.264 110.066 108.800 0.002 0.000 2.132 586 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.234 586 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.234 586 G C -0.163 174.741 174.900 0.007 0.000 0.989 586 G CA -0.043 45.082 45.100 0.042 0.000 0.676 586 G HN 0.278 nan 8.290 nan 0.000 0.522 587 E N 0.216 120.366 120.200 -0.084 0.000 2.366 587 E HA 0.380 4.729 4.350 -0.002 0.000 0.266 587 E C 0.277 176.691 176.600 -0.308 0.000 1.051 587 E CA -0.312 55.980 56.400 -0.181 0.000 0.884 587 E CB 0.863 30.417 29.700 -0.244 0.000 1.006 587 E HN 0.198 nan 8.360 nan 0.000 0.417 588 K N 3.444 123.596 120.400 -0.413 0.000 2.263 588 K HA 0.186 4.505 4.320 -0.002 0.000 0.272 588 K C -1.012 175.221 176.600 -0.611 0.000 1.033 588 K CA -0.453 55.388 56.287 -0.745 0.000 0.884 588 K CB 0.498 32.537 32.500 -0.768 0.000 1.107 588 K HN 0.298 nan 8.250 nan 0.000 0.460 589 K N 3.453 123.445 120.400 -0.681 0.000 2.422 589 K HA 0.328 4.647 4.320 -0.002 0.000 0.251 589 K C -0.689 175.691 176.600 -0.367 0.000 0.933 589 K CA -1.034 54.899 56.287 -0.590 0.000 0.798 589 K CB 1.969 33.805 32.500 -1.107 0.000 1.238 589 K HN 0.414 nan 8.250 nan 0.000 0.428 590 K N 1.863 122.146 120.400 -0.194 0.000 2.379 590 K HA 0.112 4.431 4.320 -0.002 0.000 0.284 590 K C 0.145 176.807 176.600 0.104 0.000 1.044 590 K CA -0.679 55.568 56.287 -0.066 0.000 0.974 590 K CB 0.468 32.935 32.500 -0.055 0.000 0.962 590 K HN 0.381 nan 8.250 nan 0.000 0.474 591 L N 4.283 125.558 121.223 0.085 0.000 2.485 591 L HA 0.039 4.378 4.340 -0.002 0.000 0.279 591 L C 0.235 177.126 176.870 0.036 0.000 1.124 591 L CA 0.920 55.809 54.840 0.082 0.000 0.888 591 L CB -0.234 41.847 42.059 0.037 0.000 1.217 591 L HN 0.554 nan 8.230 nan 0.000 0.464 592 R N 6.588 127.099 120.500 0.018 0.000 2.754 592 R HA 0.366 4.705 4.340 -0.002 0.000 0.255 592 R C -2.787 173.511 176.300 -0.004 0.000 1.723 592 R CA -1.347 54.762 56.100 0.014 0.000 1.596 592 R CB 0.950 31.266 30.300 0.027 0.000 1.424 592 R HN 0.395 nan 8.270 nan 0.000 0.662 593 P HA 0.048 nan 4.420 nan 0.000 0.271 593 P C -0.179 177.211 177.300 0.150 0.000 1.218 593 P CA -0.182 62.995 63.100 0.127 0.000 0.780 593 P CB 1.358 33.280 31.700 0.370 0.000 0.901 594 K N 1.802 122.281 120.400 0.133 0.000 2.097 594 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 594 K C 0.189 176.516 176.600 -0.455 0.000 1.049 594 K CA 1.298 57.388 56.287 -0.329 0.000 0.933 594 K CB 0.111 32.108 32.500 -0.838 0.000 0.717 594 K HN 0.531 nan 8.250 nan 0.000 0.442 595 W N 0.949 122.461 121.300 0.352 0.000 2.632 595 W HA 0.359 5.018 4.660 -0.002 0.000 0.328 595 W C -0.889 175.891 176.519 0.434 0.000 1.044 595 W CA -0.863 56.684 57.345 0.335 0.000 1.225 595 W CB 0.782 30.322 29.460 0.134 0.000 1.396 595 W HN -0.142 nan 8.180 nan 0.000 0.499 596 L N 3.284 124.874 121.223 0.612 0.000 2.265 596 L HA 0.269 4.608 4.340 -0.002 0.000 0.289 596 L C -0.137 176.955 176.870 0.370 0.000 1.033 596 L CA -0.056 55.071 54.840 0.478 0.000 0.814 596 L CB 1.047 43.316 42.059 0.350 0.000 1.203 596 L HN 0.260 nan 8.230 nan 0.000 0.423 597 D N 2.623 123.178 120.400 0.259 0.000 2.469 597 D HA 0.306 4.945 4.640 -0.002 0.000 0.251 597 D C 0.664 176.712 176.300 -0.420 0.000 1.173 597 D CA -0.345 53.629 54.000 -0.043 0.000 0.882 597 D CB 2.252 43.117 40.800 0.110 0.000 1.129 597 D HN 0.563 nan 8.370 nan 0.000 0.549 598 A N 4.407 126.871 122.820 -0.592 0.000 2.084 598 A HA -0.201 4.118 4.320 -0.002 0.000 0.221 598 A C 1.946 179.066 177.584 -0.775 0.000 1.161 598 A CA 1.134 52.523 52.037 -1.080 0.000 0.653 598 A CB -0.204 18.474 19.000 -0.536 0.000 0.802 598 A HN 0.641 nan 8.150 nan 0.000 0.457 599 R N -0.505 119.724 120.500 -0.452 0.000 2.159 599 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 599 R C 1.803 177.939 176.300 -0.273 0.000 1.131 599 R CA 1.518 57.444 56.100 -0.291 0.000 0.982 599 R CB -0.533 29.652 30.300 -0.192 0.000 0.868 599 R HN 0.634 nan 8.270 nan 0.000 0.453 600 V N -1.981 117.707 119.914 -0.376 0.000 3.608 600 V HA 0.029 4.148 4.120 -0.002 0.000 0.269 600 V C 1.099 177.108 176.094 -0.143 0.000 1.245 600 V CA 0.564 62.660 62.300 -0.339 0.000 1.138 600 V CB -0.549 30.803 31.823 -0.786 0.000 0.841 600 V HN 0.440 nan 8.190 nan 0.000 0.451 601 Y N -2.083 118.160 120.300 -0.096 0.000 2.476 601 Y HA 0.798 5.347 4.550 -0.002 0.000 0.261 601 Y C 2.073 177.983 175.900 0.017 0.000 1.077 601 Y CA 0.288 58.392 58.100 0.007 0.000 1.240 601 Y CB -0.156 38.325 38.460 0.034 0.000 1.317 601 Y HN 0.070 nan 8.280 nan 0.000 0.540 602 A N 1.136 123.931 122.820 -0.041 0.000 1.841 602 A HA -0.119 4.200 4.320 -0.002 0.000 0.214 602 A C 0.474 178.089 177.584 0.052 0.000 1.195 602 A CA 1.473 53.528 52.037 0.030 0.000 0.611 602 A CB -0.810 18.133 19.000 -0.095 0.000 0.835 602 A HN 0.497 nan 8.150 nan 0.000 0.443 603 D N -0.544 119.865 120.400 0.016 0.000 2.348 603 D HA 0.257 4.896 4.640 -0.002 0.000 0.253 603 D C -1.466 174.870 176.300 0.060 0.000 1.161 603 D CA -1.831 52.187 54.000 0.030 0.000 0.876 603 D CB 1.061 41.868 40.800 0.011 0.000 1.160 603 D HN 0.018 nan 8.370 nan 0.000 0.459 604 P HA -0.200 nan 4.420 nan 0.000 0.218 604 P C 1.329 178.676 177.300 0.078 0.000 1.146 604 P CA 1.109 64.254 63.100 0.076 0.000 0.813 604 P CB 0.096 31.831 31.700 0.059 0.000 0.778 605 M N -0.623 119.014 119.600 0.061 0.000 2.200 605 M HA 0.003 4.482 4.480 -0.002 0.000 0.265 605 M C 2.284 178.631 176.300 0.079 0.000 1.066 605 M CA 1.400 56.738 55.300 0.063 0.000 1.127 605 M CB -1.960 30.667 32.600 0.045 0.000 1.379 605 M HN -0.086 nan 8.290 nan 0.000 0.420 606 A N 0.413 123.275 122.820 0.070 0.000 1.908 606 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 606 A C 2.235 179.908 177.584 0.147 0.000 1.181 606 A CA 1.461 53.545 52.037 0.078 0.000 0.627 606 A CB -0.963 18.051 19.000 0.023 0.000 0.818 606 A HN 0.403 nan 8.150 nan 0.000 0.445 607 L N -0.349 120.972 121.223 0.164 0.000 2.046 607 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 607 L C 2.167 179.172 176.870 0.225 0.000 1.077 607 L CA 2.066 57.051 54.840 0.243 0.000 0.747 607 L CB -0.555 41.635 42.059 0.218 0.000 0.896 607 L HN 0.183 nan 8.230 nan 0.000 0.432 608 K N 0.080 120.576 120.400 0.158 0.000 2.020 608 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 608 K C 1.879 178.569 176.600 0.149 0.000 1.050 608 K CA 1.800 58.167 56.287 0.133 0.000 0.929 608 K CB -1.014 31.544 32.500 0.098 0.000 0.714 608 K HN 0.425 nan 8.250 nan 0.000 0.443 609 D N 0.169 120.667 120.400 0.162 0.000 2.104 609 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 609 D C 1.832 178.291 176.300 0.265 0.000 0.994 609 D CA 0.812 54.922 54.000 0.184 0.000 0.830 609 D CB -0.389 40.508 40.800 0.161 0.000 0.959 609 D HN 0.096 nan 8.370 nan 0.000 0.452 610 F N 1.804 121.824 119.950 0.117 0.000 2.216 610 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 610 F C 2.043 177.944 175.800 0.168 0.000 1.085 610 F CA 1.151 59.231 58.000 0.133 0.000 1.326 610 F CB -0.002 39.059 39.000 0.100 0.000 1.027 610 F HN -0.181 nan 8.300 nan 0.000 0.497 611 K N 0.222 120.671 120.400 0.082 0.000 2.057 611 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 611 K C 1.976 178.582 176.600 0.010 0.000 1.049 611 K CA 1.900 58.185 56.287 -0.004 0.000 0.931 611 K CB -0.287 32.264 32.500 0.085 0.000 0.714 611 K HN 0.340 nan 8.250 nan 0.000 0.440 612 E N 0.085 120.331 120.200 0.077 0.000 2.085 612 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 612 E C 1.842 178.477 176.600 0.058 0.000 0.994 612 E CA 1.262 57.709 56.400 0.078 0.000 0.801 612 E CB -0.202 29.564 29.700 0.110 0.000 0.743 612 E HN 0.246 nan 8.360 nan 0.000 0.453 613 F N 1.513 121.425 119.950 -0.063 0.000 2.075 613 F HA -0.217 4.309 4.527 -0.002 0.000 0.297 613 F C 2.307 177.963 175.800 -0.241 0.000 1.113 613 F CA 1.634 59.574 58.000 -0.101 0.000 1.218 613 F CB -0.345 38.648 39.000 -0.011 0.000 0.984 613 F HN -0.046 nan 8.300 nan 0.000 0.472 614 A N -0.601 122.055 122.820 -0.274 0.000 1.978 614 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 614 A C 2.252 179.747 177.584 -0.149 0.000 1.170 614 A CA 2.006 53.789 52.037 -0.424 0.000 0.636 614 A CB -1.217 17.457 19.000 -0.543 0.000 0.810 614 A HN 0.456 nan 8.150 nan 0.000 0.448 615 S N -1.675 113.974 115.700 -0.085 0.000 2.474 615 S HA 0.256 4.725 4.470 -0.002 0.000 0.235 615 S C 1.521 176.077 174.600 -0.073 0.000 0.997 615 S CA 1.063 59.253 58.200 -0.017 0.000 0.949 615 S CB -0.211 63.003 63.200 0.023 0.000 0.766 615 S HN 1.720 nan 8.310 nan 0.000 0.517 616 G N 1.390 110.079 108.800 -0.184 0.000 2.132 616 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.234 616 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.234 616 G C 0.609 175.434 174.900 -0.126 0.000 0.989 616 G CA 0.121 45.097 45.100 -0.206 0.000 0.676 616 G HN 0.476 nan 8.290 nan 0.000 0.522 617 R N -0.451 120.001 120.500 -0.080 0.000 2.317 617 R HA 0.247 4.586 4.340 -0.002 0.000 0.208 617 R C 1.099 177.412 176.300 0.021 0.000 0.914 617 R CA 0.527 56.619 56.100 -0.014 0.000 1.060 617 R CB 0.281 30.590 30.300 0.015 0.000 1.015 617 R HN 0.366 nan 8.270 nan 0.000 0.498 618 K N 0.000 120.400 120.400 -0.000 0.000 2.780 618 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 618 K CA 0.000 56.356 56.287 0.115 0.000 0.838 618 K CB 0.000 32.658 32.500 0.263 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543